(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

C12H22N4O6S2 — CID 87403765

IUPAC(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)N)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N4O6S2/c1-5(13)9(17)15-7(11(19)20)3-23-24-4-8(12(21)22)16-10(18)6(2)14/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t5-,6-,7-,8-/m0/s1
InChIKeyOEQVHDKNSGDYCV-XAMCCFCMSA-N
MW382.46 g/mol
LogP-1.80
Rot. Bonds11

About (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 87403765) has the molecular formula C12H22N4O6S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID87403765
Molecular FormulaC12H22N4O6S2
Molecular Weight382.46 g/mol
Exact Mass382.10
IUPAC Name(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)N)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N4O6S2/c1-5(13)9(17)15-7(11(19)20)3-23-24-4-8(12(21)22)16-10(18)6(2)14/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t5-,6-,7-,8-/m0/s1
InChIKeyOEQVHDKNSGDYCV-XAMCCFCMSA-N
XLogP-1.80
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

L-Cysteinylglycine
CID 439498
Bucillamine
CID 656604
Methionylmethionine
CID 104294
Ala-Ala-Ala
CID 5478845
N,N'-Diacetyl-L-cystine
CID 6995101
N-Monoacetylcystine
CID 12049111
Cysteinylglycine disulfide
CID 22833544
Alanyl-alanyl-alanyl-alanine
CID 5478846
Methionylalanine
CID 14878381
Ala-Cys
CID 10058401
L-Methionyl-L-alanine
CID 7009581
N-formylmethionylalanine
CID 4363

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 87403765) is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is C[C@H](N)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)N)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is OEQVHDKNSGDYCV-XAMCCFCMSA-N. The full InChI is InChI=1S/C12H22N4O6S2/c1-5(13)9(17)15-7(11(19)20)3-23-24-4-8(12(21)22)16-10(18)6(2)14/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 382.46 g/mol, XLogP of -1.80, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 87403765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).