(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C21H29N5O7 — CID 11754137

About (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 11754137) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 11754137
• Molecular Formula: C21H29N5O7
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.21
• IUPAC Name: (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
• InChI: InChI=1S/C21H29N5O7/c1-11(2)17(21(32)33)26-20(31)14(10-16(28)29)25-15(27)4-3-9-24-19(30)13-7-5-12(6-8-13)18(22)23/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,22,23)(H,24,30)(H,25,27)(H,26,31)(H,28,29)(H,32,33)/t14-,17-/m0/s1
• InChIKey: FXTHXYZWKCDKBY-YOEHRIQHSA-N
• XLogP: -0.33
• TPSA: 211.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 11754137) is (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FXTHXYZWKCDKBY-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H29N5O7/c1-11(2)17(21(32)33)26-20(31)14(10-16(28)29)25-15(27)4-3-9-24-19(30)13-7-5-12(6-8-13)18(22)23/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,22,23)(H,24,30)(H,25,27)(H,26,31)(H,28,29)(H,32,33)/t14-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 463.49 g/mol, XLogP of -0.33, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11754137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).