(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

C14H21N5O6S — CID 145455802

About (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 145455802) has the molecular formula C14H21N5O6S and a molecular weight of 387.42 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 145455802
• Molecular Formula: C14H21N5O6S
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.12
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H21N5O6S/c15-8(3-7-4-16-6-17-7)12(22)19-10(5-26)13(23)18-9(14(24)25)1-2-11(20)21/h4,6,8-10,26H,1-3,5,15H2,(H,16,17)(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t8-,9-,10-/m0/s1
• InChIKey: CYHWWHKRCKHYGQ-GUBZILKMSA-N
• XLogP: -1.87
• TPSA: 187.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 145455802) is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The InChIKey is CYHWWHKRCKHYGQ-GUBZILKMSA-N. The full InChI is InChI=1S/C14H21N5O6S/c15-8(3-7-4-16-6-17-7)12(22)19-10(5-26)13(23)18-9(14(24)25)1-2-11(20)21/h4,6,8-10,26H,1-3,5,15H2,(H,16,17)(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 387.42 g/mol, XLogP of -1.87, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145455802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).