(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid

C13H18N2O4 — CID 55059835

IUPAC(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
SMILESCCCOc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-3-8-19-11-6-4-10(5-7-11)15-13(18)14-9(2)12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyNBAHJBSUERWELC-VIFPVBQESA-N
MW266.30 g/mol
LogP2.07
Rot. Bonds6

About (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid

(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 55059835) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
PubChem CID55059835
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
SMILESCCCOc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-3-8-19-11-6-4-10(5-7-11)15-13(18)14-9(2)12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyNBAHJBSUERWELC-VIFPVBQESA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876
(2R)-2-[[2-(4-propoxyphenoxy)acetyl]amino]propanoic acid
CID 119244504
2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
CID 103498262
1-ethyl-3-(4-propoxyphenyl)urea
CID 115881886
2-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 4026936
1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3856337
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620
4-oxo-4-[(4-propoxyphenyl)carbamoylamino]butanoic acid
CID 62329039
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid (CID 55059835) is (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid is CCCOc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is NBAHJBSUERWELC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-8-19-11-6-4-10(5-7-11)15-13(18)14-9(2)12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid?
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 55059835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).