(2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid

C13H21N3O7S — CID 3081231

IUPAC(2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N(CC(=O)O)C(=O)[C@@H](N)CSCCC=O)C(=O)O
InChIInChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16(6-11(19)20)12(21)9(15)7-24-5-1-4-17/h4,8-9H,1-3,5-7,14-15H2,(H,19,20)(H,22,23)/t8-,9-/m0/s1
InChIKeyYYSYEKODSCLPQB-IUCAKERBSA-N
MW363.39 g/mol
LogP-1.73
Rot. Bonds12

About (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid (PubChem CID 3081231) has the molecular formula C13H21N3O7S and a molecular weight of 363.39 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
PubChem CID3081231
Molecular FormulaC13H21N3O7S
Molecular Weight363.39 g/mol
Exact Mass363.11
IUPAC Name(2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N(CC(=O)O)C(=O)[C@@H](N)CSCCC=O)C(=O)O
InChIInChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16(6-11(19)20)12(21)9(15)7-24-5-1-4-17/h4,8-9H,1-3,5-7,14-15H2,(H,19,20)(H,22,23)/t8-,9-/m0/s1
InChIKeyYYSYEKODSCLPQB-IUCAKERBSA-N
XLogP-1.73
TPSA181.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
CID 78173011
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
(2R)-2-aminopentanedioic acid;formamide
CID 87175197
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54188024
2-amino-5-[(1-carboxy-2-methylsulfanylethyl)-formylamino]-5-oxopentanoic acid
CID 142140893
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-aminopentanedioic acid;N,N-dimethylformamide
CID 174735498
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid (CID 3081231) is (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N(CC(=O)O)C(=O)[C@@H](N)CSCCC=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
The InChIKey is YYSYEKODSCLPQB-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16(6-11(19)20)12(21)9(15)7-24-5-1-4-17/h4,8-9H,1-3,5-7,14-15H2,(H,19,20)(H,22,23)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid has a molecular weight of 363.39 g/mol, XLogP of -1.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-2-amino-3-(3-oxopropylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 3081231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).