4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid

C26H30N2O7 — CID 10050924

IUPAC4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid
SMILESCc1cc(C)c(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)c(C)c1
InChIInChI=1S/C26H30N2O7/c1-16-11-17(2)24(18(3)12-16)26(34)35-15-20(29)14-27-25(33)21(13-19-7-5-4-6-8-19)28-22(30)9-10-23(31)32/h4-8,11-12,21H,9-10,13-15H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-/m0/s1
InChIKeyCHPLXTFIOXIZEC-NRFANRHFSA-N
MW482.53 g/mol
LogP2.05
Rot. Bonds12

About 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid

4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid (PubChem CID 10050924) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid
PubChem CID10050924
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid
SMILESCc1cc(C)c(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)c(C)c1
InChIInChI=1S/C26H30N2O7/c1-16-11-17(2)24(18(3)12-16)26(34)35-15-20(29)14-27-25(33)21(13-19-7-5-4-6-8-19)28-22(30)9-10-23(31)32/h4-8,11-12,21H,9-10,13-15H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-/m0/s1
InChIKeyCHPLXTFIOXIZEC-NRFANRHFSA-N
XLogP2.05
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid (CID 10050924) is 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid is Cc1cc(C)c(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)c(C)c1.
What is the InChIKey of 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid?
The InChIKey is CHPLXTFIOXIZEC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-16-11-17(2)24(18(3)12-16)26(34)35-15-20(29)14-27-25(33)21(13-19-7-5-4-6-8-19)28-22(30)9-10-23(31)32/h4-8,11-12,21H,9-10,13-15H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-/m0/s1.
What are the key properties of 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid?
4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid has a molecular weight of 482.53 g/mol, XLogP of 2.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(2S)-1-oxo-1-[[2-oxo-3-(2,4,6-trimethylbenzoyl)oxypropyl]amino]-3-phenylpropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10050924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).