4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid

C19H21N3O5 — CID 122088999

IUPAC4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCc1cc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-13-11-15(7-9-17(13)22(26)27)20-19(25)21-16(8-10-18(23)24)12-14-5-3-2-4-6-14/h2-7,9,11,16H,8,10,12H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyZSVJSSIIVQJSFZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.50
Rot. Bonds8

About 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid

4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122088999) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
PubChem CID122088999
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCc1cc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-13-11-15(7-9-17(13)22(26)27)20-19(25)21-16(8-10-18(23)24)12-14-5-3-2-4-6-14/h2-7,9,11,16H,8,10,12H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyZSVJSSIIVQJSFZ-UHFFFAOYSA-N
XLogP3.50
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088165
4-[(2-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122090156
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
4-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122092058
4-[(3-fluoro-4-methylsulfinylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122085643
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122077963
4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
CID 122085886
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(4-methoxy-2,3,6-trimethylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122093496
4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088884

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid (CID 122088999) is 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid is Cc1cc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is ZSVJSSIIVQJSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13-11-15(7-9-17(13)22(26)27)20-19(25)21-16(8-10-18(23)24)12-14-5-3-2-4-6-14/h2-7,9,11,16H,8,10,12H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid?
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122088999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).