4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid

C16H23N3O4 — CID 122126630

IUPAC4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)N[C@@H](CC(N)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,14(21)22)8-9-18-15(23)19-12(10-13(17)20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23)/t12-/m0/s1
InChIKeyWYOGDZKTAJKJAK-LBPRGKRZSA-N
MW321.38 g/mol
LogP1.40
Rot. Bonds8

About 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid

4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126630) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid
PubChem CID122126630
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)N[C@@H](CC(N)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,14(21)22)8-9-18-15(23)19-12(10-13(17)20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23)/t12-/m0/s1
InChIKeyWYOGDZKTAJKJAK-LBPRGKRZSA-N
XLogP1.40
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

(3R)-3-(tert-butylcarbamoylamino)-3-phenylpropanoic acid
CID 28785757
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
3-phenyl-3-(propylamino)propanamide
CID 65235689
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
CID 62273317
1-(2-amino-1-phenylethyl)-3-tert-butylurea
CID 63767118
4,4-dimethyl-3-phenylpentanamide
CID 82077159
N-(3-amino-3-oxo-1-phenylpropyl)-4-chlorobutanamide
CID 174412300
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126169

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid (CID 122126630) is 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNC(=O)N[C@@H](CC(N)=O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid?
The InChIKey is WYOGDZKTAJKJAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,14(21)22)8-9-18-15(23)19-12(10-13(17)20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23)/t12-/m0/s1.
What are the key properties of 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid?
4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).