(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C22H32N4O9S — CID 100998757

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 100998757) has the molecular formula C22H32N4O9S and a molecular weight of 528.58 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 100998757
• Molecular Formula: C22H32N4O9S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.19
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCN(CCO)c1ccc(CC(=O)O)cc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H32N4O9S/c23-16(22(34)35)5-6-18(28)25-17(21(33)24-12-20(31)32)13-36-10-8-26(7-9-27)15-3-1-14(2-4-15)11-19(29)30/h1-4,16-17,27H,5-13,23H2,(H,24,33)(H,25,28)(H,29,30)(H,31,32)(H,34,35)/t16-,17-/m0/s1
• InChIKey: UOTBTVOHVJSFFW-IRXDYDNUSA-N
• XLogP: -1.28
• TPSA: 219.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 100998757) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCCN(CCO)c1ccc(CC(=O)O)cc1)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UOTBTVOHVJSFFW-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H32N4O9S/c23-16(22(34)35)5-6-18(28)25-17(21(33)24-12-20(31)32)13-36-10-8-26(7-9-27)15-3-1-14(2-4-15)11-19(29)30/h1-4,16-17,27H,5-13,23H2,(H,24,33)(H,25,28)(H,29,30)(H,31,32)(H,34,35)/t16-,17-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 528.58 g/mol, XLogP of -1.28, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 100998757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).