2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid

C30H36N4O10 — CID 24938526

About 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid

2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid (PubChem CID 24938526) has the molecular formula C30H36N4O10 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid
• PubChem CID: 24938526
• Molecular Formula: C30H36N4O10
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.24
• IUPAC Name: 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccc(C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C30H36N4O10/c1-17(25(38)33-21(26(39)31-16-23(35)36)14-18-8-6-5-7-9-18)32-27(40)22(34-29(43)44-30(2,3)4)15-19-10-12-20(13-11-19)24(37)28(41)42/h5-13,17,21-22H,14-16H2,1-4H3,(H,31,39)(H,32,40)(H,33,38)(H,34,43)(H,35,36)(H,41,42)/t17-,21-,22-/m0/s1
• InChIKey: SKPYWFYVLRVFTC-HSQYWUDLSA-N
• XLogP: 0.82
• TPSA: 217.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid (CID 24938526) is 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid is C[C@H](NC(=O)[C@H](Cc1ccc(C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid?

The InChIKey is SKPYWFYVLRVFTC-HSQYWUDLSA-N. The full InChI is InChI=1S/C30H36N4O10/c1-17(25(38)33-21(26(39)31-16-23(35)36)14-18-8-6-5-7-9-18)32-27(40)22(34-29(43)44-30(2,3)4)15-19-10-12-20(13-11-19)24(37)28(41)42/h5-13,17,21-22H,14-16H2,1-4H3,(H,31,39)(H,32,40)(H,33,38)(H,34,43)(H,35,36)(H,41,42)/t17-,21-,22-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid?

2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid has a molecular weight of 612.64 g/mol, XLogP of 0.82, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 24938526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).