(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H23NO5 — CID 25417738

IUPAC(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cccc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-12(14(18)19)8-11-6-5-7-13(9-11)21-4/h5-7,9,12H,8,10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeySUANLYCZPPNHCZ-LBPRGKRZSA-N
MW309.36 g/mol
LogP2.46
Rot. Bonds6

About (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 25417738) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID25417738
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cccc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-12(14(18)19)8-11-6-5-7-13(9-11)21-4/h5-7,9,12H,8,10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeySUANLYCZPPNHCZ-LBPRGKRZSA-N
XLogP2.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
CID 170899853
1-(3-methoxyphenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115605
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
ethyl 3-(3-methoxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 66582630
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate
CID 155138107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 25417738) is (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cccc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SUANLYCZPPNHCZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-12(14(18)19)8-11-6-5-7-13(9-11)21-4/h5-7,9,12H,8,10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 25417738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).