(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid

C19H28N2O4 — CID 125434621

IUPAC(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
SMILESCc1cccc([C@@H](C(=O)O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-13-6-5-7-14(12-13)16(17(22)23)21-10-8-15(9-11-21)20-18(24)25-19(2,3)4/h5-7,12,15-16H,8-11H2,1-4H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyKJWWVIUPQVRTME-INIZCTEOSA-N
MW348.44 g/mol
LogP3.11
Rot. Bonds4

About (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid

(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid (PubChem CID 125434621) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
PubChem CID125434621
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
SMILESCc1cccc([C@@H](C(=O)O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-13-6-5-7-14(12-13)16(17(22)23)21-10-8-15(9-11-21)20-18(24)25-19(2,3)4/h5-7,12,15-16H,8-11H2,1-4H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyKJWWVIUPQVRTME-INIZCTEOSA-N
XLogP3.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970
(2S)-2-(furan-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 86309547
2-(3-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 118705304
tert-butyl N-[1-[2-(3-acetylanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
CID 55842021
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
CID 55736741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid (CID 125434621) is (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid is Cc1cccc([C@@H](C(=O)O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid?
The InChIKey is KJWWVIUPQVRTME-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13-6-5-7-14(12-13)16(17(22)23)21-10-8-15(9-11-21)20-18(24)25-19(2,3)4/h5-7,12,15-16H,8-11H2,1-4H3,(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid?
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid has a molecular weight of 348.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 125434621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).