(4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C13H22N4O7S — CID 56929263

About (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 56929263) has the molecular formula C13H22N4O7S and a molecular weight of 378.41 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 56929263
• Molecular Formula: C13H22N4O7S
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.12
• IUPAC Name: (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)SC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H22N4O7S/c1-6(14)13(24)25-5-8(12(23)16-4-10(20)21)17-11(22)7(15)2-3-9(18)19/h6-8H,2-5,14-15H2,1H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)/t6-,7-,8-/m0/s1
• InChIKey: RPJATZRJZISZIF-FXQIFTODSA-N
• XLogP: -2.53
• TPSA: 201.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 56929263) is (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](N)C(=O)SC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RPJATZRJZISZIF-FXQIFTODSA-N. The full InChI is InChI=1S/C13H22N4O7S/c1-6(14)13(24)25-5-8(12(23)16-4-10(20)21)17-11(22)7(15)2-3-9(18)19/h6-8H,2-5,14-15H2,1H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)/t6-,7-,8-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 378.41 g/mol, XLogP of -2.53, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2R)-3-[(2S)-2-aminopropanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56929263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).