3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C21H37N5O12S2 — CID 90382227

IUPAC3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCNC(=O)CSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O12S2/c1-10(20(35)36)6-39-8-12(27)23-2-4-25-18(33)16(31)14(29)15(30)17(32)19(34)26-5-3-24-13(28)9-40-7-11(22)21(37)38/h10-11,14-17,29-32H,2-9,22H2,1H3,(H,23,27)(H,24,28)(H,25,33)(H,26,34)(H,35,36)(H,37,38)/t10?,11?,14-,15+,16+,17-/m1/s1
InChIKeyPJHNLWUHCWKDEN-FDVOMRCRSA-N
MW615.68 g/mol
LogP-5.51
Rot. Bonds21

About 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 90382227) has the molecular formula C21H37N5O12S2 and a molecular weight of 615.68 g/mol. Its IUPAC name is 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID90382227
Molecular FormulaC21H37N5O12S2
Molecular Weight615.68 g/mol
Exact Mass615.19
IUPAC Name3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCNC(=O)CSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O12S2/c1-10(20(35)36)6-39-8-12(27)23-2-4-25-18(33)16(31)14(29)15(30)17(32)19(34)26-5-3-24-13(28)9-40-7-11(22)21(37)38/h10-11,14-17,29-32H,2-9,22H2,1H3,(H,23,27)(H,24,28)(H,25,33)(H,26,34)(H,35,36)(H,37,38)/t10?,11?,14-,15+,16+,17-/m1/s1
InChIKeyPJHNLWUHCWKDEN-FDVOMRCRSA-N
XLogP-5.51
TPSA297.94 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 5-5.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461
(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid
CID 163496344
2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate
CID 91399332
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221641
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
CID 61142490
(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773379
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide
CID 59188977
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
(2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89037466
2-(2-aminopropylsulfanyl)-N-(3-methylbutyl)acetamide
CID 66219969

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 90382227) is 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCNC(=O)CSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is PJHNLWUHCWKDEN-FDVOMRCRSA-N. The full InChI is InChI=1S/C21H37N5O12S2/c1-10(20(35)36)6-39-8-12(27)23-2-4-25-18(33)16(31)14(29)15(30)17(32)19(34)26-5-3-24-13(28)9-40-7-11(22)21(37)38/h10-11,14-17,29-32H,2-9,22H2,1H3,(H,23,27)(H,24,28)(H,25,33)(H,26,34)(H,35,36)(H,37,38)/t10?,11?,14-,15+,16+,17-/m1/s1.
What are the key properties of 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 615.68 g/mol, XLogP of -5.51, 21 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 90382227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).