(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H25NO4 — CID 155588216

IUPAC(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2CCC2)cc1)C(=O)O
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-7-9-14(10-8-12)13-5-4-6-13/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyAKJBWUGAPNXELT-HNNXBMFYSA-N
MW319.40 g/mol
LogP3.47
Rot. Bonds5

About (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 155588216) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID155588216
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2CCC2)cc1)C(=O)O
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-7-9-14(10-8-12)13-5-4-6-13/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyAKJBWUGAPNXELT-HNNXBMFYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid
CID 59658373
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 155588216) is (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2CCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is AKJBWUGAPNXELT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-7-9-14(10-8-12)13-5-4-6-13/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 155588216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).