4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C19H35N3O5S — CID 135139798

IUPAC4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C
InChIInChI=1S/C19H35N3O5S/c1-13(2)11-28-12-14(22-15(23)6-7-17(25)26)18(27)21-9-8-20-16(24)10-19(3,4)5/h13-14H,6-12H2,1-5H3,(H,20,24)(H,21,27)(H,22,23)(H,25,26)/t14-/m0/s1
InChIKeyKNIXYAOKDJQCPX-AWEZNQCLSA-N
MW417.57 g/mol
LogP1.39
Rot. Bonds13

About 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 135139798) has the molecular formula C19H35N3O5S and a molecular weight of 417.57 g/mol. Its IUPAC name is 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID135139798
Molecular FormulaC19H35N3O5S
Molecular Weight417.57 g/mol
Exact Mass417.23
IUPAC Name4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C
InChIInChI=1S/C19H35N3O5S/c1-13(2)11-28-12-14(22-15(23)6-7-17(25)26)18(27)21-9-8-20-16(24)10-19(3,4)5/h13-14H,6-12H2,1-5H3,(H,20,24)(H,21,27)(H,22,23)(H,25,26)/t14-/m0/s1
InChIKeyKNIXYAOKDJQCPX-AWEZNQCLSA-N
XLogP1.39
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
CID 46882427
deamino-Ncy-Asp-Val-NH2
CID 46882732
L-Methionyl-L-valylglycylglycyl-L-valyl-L-valine
CID 15942698
Asp-Met-Val
CID 10133320
Val-Val-Met
CID 54145074
Ala-Val-Met
CID 71354324
Val-Gly-Met
CID 82961453
N-acetylmethionylvaline
CID 100920138
Ala-Met-Val
CID 145453647
Asp-Val-Met
CID 145454618
Gly-Met-Val
CID 145455674
Gly-Val-Met
CID 145455728

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 135139798) is 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C.
What is the InChIKey of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KNIXYAOKDJQCPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H35N3O5S/c1-13(2)11-28-12-14(22-15(23)6-7-17(25)26)18(27)21-9-8-20-16(24)10-19(3,4)5/h13-14H,6-12H2,1-5H3,(H,20,24)(H,21,27)(H,22,23)(H,25,26)/t14-/m0/s1.
What are the key properties of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 417.57 g/mol, XLogP of 1.39, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 135139798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).