(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

C15H22N2O4 — CID 121472653

IUPAC(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)c1ccccc1CN
InChIInChI=1S/C15H22N2O4/c1-10(13(18)19)17(14(20)21-15(2,3)4)12-8-6-5-7-11(12)9-16/h5-8,10H,9,16H2,1-4H3,(H,18,19)/t10-/m1/s1
InChIKeyZCLBXANSJCGSFD-SNVBAGLBSA-N
MW294.35 g/mol
LogP2.36
Rot. Bonds4

About (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (PubChem CID 121472653) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
PubChem CID121472653
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)c1ccccc1CN
InChIInChI=1S/C15H22N2O4/c1-10(13(18)19)17(14(20)21-15(2,3)4)12-8-6-5-7-11(12)9-16/h5-8,10H,9,16H2,1-4H3,(H,18,19)/t10-/m1/s1
InChIKeyZCLBXANSJCGSFD-SNVBAGLBSA-N
XLogP2.36
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 24820151
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 151402954
2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
CID 88771555
(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
CID 71433211

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The IUPAC name of (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (CID 121472653) is (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The canonical SMILES for (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)c1ccccc1CN.
What is the InChIKey of (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The InChIKey is ZCLBXANSJCGSFD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(13(18)19)17(14(20)21-15(2,3)4)12-8-6-5-7-11(12)9-16/h5-8,10H,9,16H2,1-4H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is sourced from PubChem (CID 121472653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).