(2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C18H25NO5 — CID 170680665

IUPAC(2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCN(C(=O)CCc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-16(21)12-14(17(22)23)19(4)15(20)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyCULHPEUAVHNDLW-AWEZNQCLSA-N
MW335.40 g/mol
LogP2.26
Rot. Bonds7

About (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 170680665) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID170680665
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCN(C(=O)CCc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-16(21)12-14(17(22)23)19(4)15(20)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyCULHPEUAVHNDLW-AWEZNQCLSA-N
XLogP2.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate
CID 175548185
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 170680665) is (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CN(C(=O)CCc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is CULHPEUAVHNDLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-16(21)12-14(17(22)23)19(4)15(20)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(3-phenylpropanoyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 170680665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).