(2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

C14H29N5O5 — CID 175713880

About (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

(2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 175713880) has the molecular formula C14H29N5O5 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• PubChem CID: 175713880
• Molecular Formula: C14H29N5O5
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.22
• IUPAC Name: (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• SMILES: CNCCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C14H29N5O5/c1-8(20)11(13(22)18-10(7-15)14(23)24)19-12(21)9(16)5-3-4-6-17-2/h8-11,17,20H,3-7,15-16H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t8-,9+,10+,11+/m1/s1
• InChIKey: CBDZBKYBSXCONM-RCWTZXSCSA-N
• XLogP: -2.90
• TPSA: 179.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 175713880) is (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is CNCCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The InChIKey is CBDZBKYBSXCONM-RCWTZXSCSA-N. The full InChI is InChI=1S/C14H29N5O5/c1-8(20)11(13(22)18-10(7-15)14(23)24)19-12(21)9(16)5-3-4-6-17-2/h8-11,17,20H,3-7,15-16H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t8-,9+,10+,11+/m1/s1.

What are the key properties of (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

(2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 347.42 g/mol, XLogP of -2.90, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 175713880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).