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

C18H22ClN3O7S — CID 57436118

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

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 57436118) has the molecular formula C18H22ClN3O7S and a molecular weight of 459.91 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 57436118
• Molecular Formula: C18H22ClN3O7S
• Molecular Weight: 459.91 g/mol
• Exact Mass: 459.09
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H22ClN3O7S/c19-11-3-1-10(2-4-11)14(23)9-30-8-13(17(27)21-7-16(25)26)22-15(24)6-5-12(20)18(28)29/h1-4,12-13H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1
• InChIKey: GWJGEAYYIHDOFO-STQMWFEESA-N
• XLogP: 0.13
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.91
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 57436118) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O.

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

The InChIKey is GWJGEAYYIHDOFO-STQMWFEESA-N. The full InChI is InChI=1S/C18H22ClN3O7S/c19-11-3-1-10(2-4-11)14(23)9-30-8-13(17(27)21-7-16(25)26)22-15(24)6-5-12(20)18(28)29/h1-4,12-13H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1.

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

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 459.91 g/mol, XLogP of 0.13, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57436118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).