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

C16H25N5O6 — CID 145455869

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

(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 145455869) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 145455869
• Molecular Formula: C16H25N5O6
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.18
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• SMILES: CC[C@H](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/C16H25N5O6/c1-3-8(2)13(15(25)20-11(16(26)27)5-12(22)23)21-14(24)10(17)4-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t8-,10-,11-,13-/m0/s1
• InChIKey: VTZYMXGGXOFBMX-DJFWLOJKSA-N
• XLogP: -1.15
• TPSA: 187.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 145455869) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is CC[C@H](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,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?

The InChIKey is VTZYMXGGXOFBMX-DJFWLOJKSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-3-8(2)13(15(25)20-11(16(26)27)5-12(22)23)21-14(24)10(17)4-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t8-,10-,11-,13-/m0/s1.

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

(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 383.41 g/mol, XLogP of -1.15, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 145455869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).