2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C15H25N3O8S — CID 57279325

IUPAC2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H25N3O8S/c1-2-26-13(22)5-6-27-8-10(14(23)17-7-12(20)21)18-11(19)4-3-9(16)15(24)25/h9-10H,2-8,16H2,1H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)
InChIKeyWAABDASKIVXNCC-UHFFFAOYSA-N
MW407.45 g/mol
LogP-1.45
Rot. Bonds14

About 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 57279325) has the molecular formula C15H25N3O8S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID57279325
Molecular FormulaC15H25N3O8S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H25N3O8S/c1-2-26-13(22)5-6-27-8-10(14(23)17-7-12(20)21)18-11(19)4-3-9(16)15(24)25/h9-10H,2-8,16H2,1H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)
InChIKeyWAABDASKIVXNCC-UHFFFAOYSA-N
XLogP-1.45
TPSA185.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10005327
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 21150981
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307
2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10203376
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10157384
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57379715
2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10053059
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 154704411

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 57279325) is 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCOC(=O)CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WAABDASKIVXNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O8S/c1-2-26-13(22)5-6-27-8-10(14(23)17-7-12(20)21)18-11(19)4-3-9(16)15(24)25/h9-10H,2-8,16H2,1H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 407.45 g/mol, XLogP of -1.45, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57279325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).