(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid

C23H31ClN4O8 — CID 87114026

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid (PubChem CID 87114026) has the molecular formula C23H31ClN4O8 and a molecular weight of 526.97 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid
• PubChem CID: 87114026
• Molecular Formula: C23H31ClN4O8
• Molecular Weight: 526.97 g/mol
• Exact Mass: 526.18
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)CCl
• InChI: InChI=1S/C23H31ClN4O8/c1-11(2)19(28-22(35)15(25)8-13-4-6-14(29)7-5-13)23(36)26-12(3)21(34)27-16(9-18(31)32)20(33)17(30)10-24/h4-7,11-12,15-16,19,29H,8-10,25H2,1-3H3,(H,26,36)(H,27,34)(H,28,35)(H,31,32)/t12-,15-,16-,19-/m0/s1
• InChIKey: RWLRZXOWHQBZLB-DLLGKBFGSA-N
• XLogP: -0.76
• TPSA: 204.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.97
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid (CID 87114026) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)CCl.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid?

The InChIKey is RWLRZXOWHQBZLB-DLLGKBFGSA-N. The full InChI is InChI=1S/C23H31ClN4O8/c1-11(2)19(28-22(35)15(25)8-13-4-6-14(29)7-5-13)23(36)26-12(3)21(34)27-16(9-18(31)32)20(33)17(30)10-24/h4-7,11-12,15-16,19,29H,8-10,25H2,1-3H3,(H,26,36)(H,27,34)(H,28,35)(H,31,32)/t12-,15-,16-,19-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid has a molecular weight of 526.97 g/mol, XLogP of -0.76, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-chloro-4,5-dioxohexanoic acid is sourced from PubChem (CID 87114026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).