(2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H20ClNO4 — CID 154733879

IUPAC(2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-9-5-6-10(11(16)7-9)8-12(13(18)19)17-14(20)21-15(2,3)4/h5-7,12H,8H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyPABBXIJXTAUCPC-LBPRGKRZSA-N
MW313.78 g/mol
LogP3.17
Rot. Bonds4

About (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 154733879) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID154733879
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-9-5-6-10(11(16)7-9)8-12(13(18)19)17-14(20)21-15(2,3)4/h5-7,12H,8H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyPABBXIJXTAUCPC-LBPRGKRZSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 154733879) is (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PABBXIJXTAUCPC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9-5-6-10(11(16)7-9)8-12(13(18)19)17-14(20)21-15(2,3)4/h5-7,12H,8H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 313.78 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 154733879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).