(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid

C29H37N9O6 — CID 159423041

About (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid (PubChem CID 159423041) has the molecular formula C29H37N9O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid
• PubChem CID: 159423041
• Molecular Formula: C29H37N9O6
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.29
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid
• SMILES: Cc1ccc(C[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)O)cc1.N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1=CCC=N1)C(=O)O
• InChI: InChI=1S/C16H20N4O3.C13H17N5O3/c1-10-2-4-11(5-3-10)6-14(16(22)23)20-15(21)13(17)7-12-8-18-9-19-12;14-10(4-9-6-15-7-17-9)12(19)18-11(13(20)21)5-8-2-1-3-16-8/h2-5,8-9,13-14H,6-7,17H2,1H3,(H,18,19)(H,20,21)(H,22,23);2-3,6-7,10-11H,1,4-5,14H2,(H,15,17)(H,18,19)(H,20,21)/t13-,14-;10-,11+/m00/s1
• InChIKey: LPZSFALGXURGEV-ZYDHYMFRSA-N
• XLogP: -0.00
• TPSA: 254.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid (CID 159423041) is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid is Cc1ccc(C[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)O)cc1.N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1=CCC=N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid?

The InChIKey is LPZSFALGXURGEV-ZYDHYMFRSA-N. The full InChI is InChI=1S/C16H20N4O3.C13H17N5O3/c1-10-2-4-11(5-3-10)6-14(16(22)23)20-15(21)13(17)7-12-8-18-9-19-12;14-10(4-9-6-15-7-17-9)12(19)18-11(13(20)21)5-8-2-1-3-16-8/h2-5,8-9,13-14H,6-7,17H2,1H3,(H,18,19)(H,20,21)(H,22,23);2-3,6-7,10-11H,1,4-5,14H2,(H,15,17)(H,18,19)(H,20,21)/t13-,14-;10-,11+/m00/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid?

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid has a molecular weight of 607.67 g/mol, XLogP of -0.00, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3H-pyrrol-5-yl)propanoic acid is sourced from PubChem (CID 159423041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).