(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H19NO4 — CID 95479639

IUPAC(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)c1ccc(CN)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(12(16)17)10-6-4-9(8-15)5-7-10/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyZVCHDSKBYXFIDS-NSHDSACASA-N
MW265.31 g/mol
LogP1.66
Rot. Bonds4

About (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 95479639) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID95479639
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)c1ccc(CN)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(12(16)17)10-6-4-9(8-15)5-7-10/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyZVCHDSKBYXFIDS-NSHDSACASA-N
XLogP1.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176719173
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
(2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 95567193
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
(4-tert-butylphenyl)methanamine;oxalic acid
CID 146079454
tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 95479639) is (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@H](C(=O)O)c1ccc(CN)cc1.
What is the InChIKey of (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is ZVCHDSKBYXFIDS-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(12(16)17)10-6-4-9(8-15)5-7-10/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 95479639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).