(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid

C16H23NO5 — CID 70094016

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(COC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-12(14(18)19)17(11-22-16(2,3)4)15(20)21-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyDBGPCGRCGRFNQB-LBPRGKRZSA-N
MW309.36 g/mol
LogP2.87
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid (PubChem CID 70094016) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid
PubChem CID70094016
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(COC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-12(14(18)19)17(11-22-16(2,3)4)15(20)21-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyDBGPCGRCGRFNQB-LBPRGKRZSA-N
XLogP2.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
2-[2-aminoethyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 175532649
2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
CID 172808051
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate
CID 67506981
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid (CID 70094016) is (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid is C[C@@H](C(=O)O)N(COC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid?
The InChIKey is DBGPCGRCGRFNQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO5/c1-12(14(18)19)17(11-22-16(2,3)4)15(20)21-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 70094016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).