4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

C26H25ClN4O8 — CID 71075486

IUPAC4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C26H25ClN4O8/c27-17-3-1-2-16(10-17)14-4-6-15(7-5-14)19-11-18(39-31-19)8-9-22(32)29-21(13-24(35)36)26(38)30-20(25(28)37)12-23(33)34/h1-7,10-11,20-21H,8-9,12-13H2,(H2,28,37)(H,29,32)(H,30,38)(H,33,34)(H,35,36)
InChIKeyPZMQNEDVJSDLAW-UHFFFAOYSA-N
MW556.96 g/mol
LogP2.00
Rot. Bonds13

About 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 71075486) has the molecular formula C26H25ClN4O8 and a molecular weight of 556.96 g/mol. Its IUPAC name is 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID71075486
Molecular FormulaC26H25ClN4O8
Molecular Weight556.96 g/mol
Exact Mass556.14
IUPAC Name4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C26H25ClN4O8/c27-17-3-1-2-16(10-17)14-4-6-15(7-5-14)19-11-18(39-31-19)8-9-22(32)29-21(13-24(35)36)26(38)30-20(25(28)37)12-23(33)34/h1-7,10-11,20-21H,8-9,12-13H2,(H2,28,37)(H,29,32)(H,30,38)(H,33,34)(H,35,36)
InChIKeyPZMQNEDVJSDLAW-UHFFFAOYSA-N
XLogP2.00
TPSA201.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.96
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 71075434
acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid
CID 158845369
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide
CID 153178437
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
N-(3-chlorophenyl)-2-[methyl-[(3-phenyl-1,2-oxazol-5-yl)methyl]amino]acetamide
CID 37131235
3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207245
4-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]amino]butanoic acid
CID 119135167
(3S)-3-amino-3-[3-(3-chlorophenyl)phenyl]propanoic acid
CID 135366038
3-amino-3-[3-(3-chlorophenyl)phenyl]propanoic acid
CID 135366041

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 71075486) is 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1.
What is the InChIKey of 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is PZMQNEDVJSDLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O8/c27-17-3-1-2-16(10-17)14-4-6-15(7-5-14)19-11-18(39-31-19)8-9-22(32)29-21(13-24(35)36)26(38)30-20(25(28)37)12-23(33)34/h1-7,10-11,20-21H,8-9,12-13H2,(H2,28,37)(H,29,32)(H,30,38)(H,33,34)(H,35,36).
What are the key properties of 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 556.96 g/mol, XLogP of 2.00, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71075486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).