(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid

C13H21ClN4O7S — CID 140688947

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 140688947) has the molecular formula C13H21ClN4O7S and a molecular weight of 412.85 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid
• PubChem CID: 140688947
• Molecular Formula: C13H21ClN4O7S
• Molecular Weight: 412.85 g/mol
• Exact Mass: 412.08
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid
• SMILES: O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)NCCCl)C(=O)O
• InChI: InChI=1S/C13H21ClN4O7S/c14-3-4-15-13(25)18-7(12(23)24)1-2-9(19)17-8(6-26)11(22)16-5-10(20)21/h7-8,26H,1-6H2,(H,16,22)(H,17,19)(H,20,21)(H,23,24)(H2,15,18,25)/t7-,8-/m0/s1
• InChIKey: QUUIHVCMEKQOTF-YUMQZZPRSA-N
• XLogP: -1.63
• TPSA: 173.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.85
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid (CID 140688947) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid is O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)NCCCl)C(=O)O.

What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid?

The InChIKey is QUUIHVCMEKQOTF-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H21ClN4O7S/c14-3-4-15-13(25)18-7(12(23)24)1-2-9(19)17-8(6-26)11(22)16-5-10(20)21/h7-8,26H,1-6H2,(H,16,22)(H,17,19)(H,20,21)(H,23,24)(H2,15,18,25)/t7-,8-/m0/s1.

What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid?

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid has a molecular weight of 412.85 g/mol, XLogP of -1.63, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(2-chloroethylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 140688947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).