(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid

C19H29NO4 — CID 125457634

IUPAC(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc([C@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C19H29NO4/c1-12(2)13-8-10-14(11-9-13)15(19(6,7)16(21)22)20-17(23)24-18(3,4)5/h8-12,15H,1-7H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyRQFDCQNQRTWROR-HNNXBMFYSA-N
MW335.44 g/mol
LogP4.49
Rot. Bonds5

About (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid

(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 125457634) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID125457634
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc([C@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C19H29NO4/c1-12(2)13-8-10-14(11-9-13)15(19(6,7)16(21)22)20-17(23)24-18(3,4)5/h8-12,15H,1-7H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyRQFDCQNQRTWROR-HNNXBMFYSA-N
XLogP4.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid with MolForge

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Related Compounds

(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid (CID 125457634) is (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc([C@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O)cc1.
What is the InChIKey of (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is RQFDCQNQRTWROR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-12(2)13-8-10-14(11-9-13)15(19(6,7)16(21)22)20-17(23)24-18(3,4)5/h8-12,15H,1-7H3,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid?
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 335.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 125457634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).