3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid

C16H23NO5 — CID 134836975

IUPAC3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid
SMILESCC(C)(CO)C(OCc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C16H23NO5/c1-16(2,11-18)14(15(21)17-9-8-13(19)20)22-10-12-6-4-3-5-7-12/h3-7,14,18H,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyBVSXOURNDBCUDN-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.18
Rot. Bonds9

About 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid

3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid (PubChem CID 134836975) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid
PubChem CID134836975
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid
SMILESCC(C)(CO)C(OCc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C16H23NO5/c1-16(2,11-18)14(15(21)17-9-8-13(19)20)22-10-12-6-4-3-5-7-12/h3-7,14,18H,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyBVSXOURNDBCUDN-UHFFFAOYSA-N
XLogP1.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid with MolForge

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Related Compounds

benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
CID 51051204
5-(Benzyloxy)-6-oxo-1,2,3,6-tetrahydro-4-pyridinecarboxylic acid
CID 3759703
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 53863424
(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 17999365
L-Isoseryl-L-leucine benzyl ester hydrochloride (11d)
CID 129012243
(3S)-N-ethyl-3-(hydroxymethyl)-4-phenylmethoxybutanamide
CID 44313648
N-(1-Benzyloxymethyl-pentadecyl)-succinamic acid
CID 44322142
benzyl (2S)-3-methyl-2-[[(2R,3R)-3-methyloxirane-2-carbonyl]amino]butanoate
CID 44405813
2-phenylmethoxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
CID 44434264
(2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid
CID 45270507
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-phenylmethoxybutan-2-yl]amino]butanoic acid
CID 73353275
benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino](1,2,3-13C3)prop-2-enoate
CID 145949466

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid?
The IUPAC name of 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid (CID 134836975) is 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid is CC(C)(CO)C(OCc1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid?
The InChIKey is BVSXOURNDBCUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,11-18)14(15(21)17-9-8-13(19)20)22-10-12-6-4-3-5-7-12/h3-7,14,18H,8-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid?
3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid has a molecular weight of 309.36 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid is sourced from PubChem (CID 134836975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).