(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C19H29N5O5 — CID 145454227

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 145454227) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 145454227
• Molecular Formula: C19H29N5O5
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.22
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H29N5O5/c20-9-5-4-8-14(19(28)29)23-18(27)15(10-12-6-2-1-3-7-12)24-17(26)13(21)11-16(22)25/h1-3,6-7,13-15H,4-5,8-11,20-21H2,(H2,22,25)(H,23,27)(H,24,26)(H,28,29)/t13-,14-,15-/m0/s1
• InChIKey: RVHGJNGNKGDCPX-KKUMJFAQSA-N
• XLogP: -1.38
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 145454227) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is RVHGJNGNKGDCPX-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H29N5O5/c20-9-5-4-8-14(19(28)29)23-18(27)15(10-12-6-2-1-3-7-12)24-17(26)13(21)11-16(22)25/h1-3,6-7,13-15H,4-5,8-11,20-21H2,(H2,22,25)(H,23,27)(H,24,26)(H,28,29)/t13-,14-,15-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 407.47 g/mol, XLogP of -1.38, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 145454227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).