2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid

C27H26N2O5 — CID 10139307

IUPAC2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
SMILESC[C@H](NC(=O)CC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-18(26(32)29-23-10-6-3-7-11-23)28-25(31)17-22(27(33)34)16-24(30)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-15,18,22H,16-17H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t18-,22?/m0/s1
InChIKeyTVMXYKKZMXBOJX-HXBUSHRASA-N
MW458.51 g/mol
LogP4.16
Rot. Bonds10

About 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid

2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid (PubChem CID 10139307) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
PubChem CID10139307
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
SMILESC[C@H](NC(=O)CC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-18(26(32)29-23-10-6-3-7-11-23)28-25(31)17-22(27(33)34)16-24(30)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-15,18,22H,16-17H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t18-,22?/m0/s1
InChIKeyTVMXYKKZMXBOJX-HXBUSHRASA-N
XLogP4.16
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid with MolForge

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Related Compounds

2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
CID 10295441
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
2-[2-(3-cyanoanilino)-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 10179889
4-[2-(4-phenylanilino)propanoylamino]benzamide
CID 78667343
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-oxo-4-(4-phenylphenyl)butanamide
CID 9470610
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
2-[[2-(1-hydroxycyclopentyl)acetyl]amino]-N-phenylpropanamide
CID 111538507
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid
CID 10142773
7-amino-N-(1-anilino-1-oxopropan-2-yl)heptanamide
CID 119785013
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
The IUPAC name of 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid (CID 10139307) is 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid.
What is the SMILES notation for 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
The canonical SMILES for 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid is C[C@H](NC(=O)CC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
The InChIKey is TVMXYKKZMXBOJX-HXBUSHRASA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18(26(32)29-23-10-6-3-7-11-23)28-25(31)17-22(27(33)34)16-24(30)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-15,18,22H,16-17H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t18-,22?/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?
2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 10139307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).