(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C15H23N5O6 — CID 145456020

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 145456020) has the molecular formula C15H23N5O6 and a molecular weight of 369.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 145456020
• Molecular Formula: C15H23N5O6
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.16
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C15H23N5O6/c1-7(2)12(14(24)19-10(15(25)26)4-11(21)22)20-13(23)9(16)3-8-5-17-6-18-8/h5-7,9-10,12H,3-4,16H2,1-2H3,(H,17,18)(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t9-,10-,12-/m0/s1
• InChIKey: KDDKJKKQODQQBR-NHCYSSNCSA-N
• XLogP: -1.54
• TPSA: 187.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 145456020) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O.

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

The InChIKey is KDDKJKKQODQQBR-NHCYSSNCSA-N. The full InChI is InChI=1S/C15H23N5O6/c1-7(2)12(14(24)19-10(15(25)26)4-11(21)22)20-13(23)9(16)3-8-5-17-6-18-8/h5-7,9-10,12H,3-4,16H2,1-2H3,(H,17,18)(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t9-,10-,12-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 369.38 g/mol, XLogP of -1.54, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 145456020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).