(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid

C15H22N2O3 — CID 61197691

IUPAC(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
SMILESCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-5-11-6-8-12(9-7-11)16-15(20)17-13(10(2)3)14(18)19/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyGGJRMZWIQYUMPT-ZDUSSCGKSA-N
MW278.35 g/mol
LogP2.87
Rot. Bonds6

About (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid

(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid (PubChem CID 61197691) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
PubChem CID61197691
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
SMILESCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-5-11-6-8-12(9-7-11)16-15(20)17-13(10(2)3)14(18)19/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyGGJRMZWIQYUMPT-ZDUSSCGKSA-N
XLogP2.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
3-methyl-2-[[2-oxo-2-(4-propylanilino)ethyl]amino]butanoic acid
CID 43468513
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
2-[(4-ethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61189704
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid
CID 115186130
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
(2R)-3-methyl-2-[[2-(4-propylphenoxy)acetyl]amino]butanoic acid
CID 9157214
(2R)-3-methyl-2-[[4-[(4-propylbenzoyl)amino]phenyl]sulfanylamino]butanoic acid
CID 142039488
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid (CID 61197691) is (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid is CCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid?
The InChIKey is GGJRMZWIQYUMPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-5-11-6-8-12(9-7-11)16-15(20)17-13(10(2)3)14(18)19/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61197691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).