(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

C14H18ClNO4 — CID 90988596

IUPAC(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@H](Nc1ccc(Cl)cc1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-8(12(17)18)16-11-6-5-9(15)7-10(11)13(19)20-14(2,3)4/h5-8,16H,1-4H3,(H,17,18)/t8-/m0/s1
InChIKeyRPOYMWHAGAMQSL-QMMMGPOBSA-N
MW299.75 g/mol
LogP3.18
Rot. Bonds4

About (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (PubChem CID 90988596) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
PubChem CID90988596
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@H](Nc1ccc(Cl)cc1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-8(12(17)18)16-11-6-5-9(15)7-10(11)13(19)20-14(2,3)4/h5-8,16H,1-4H3,(H,17,18)/t8-/m0/s1
InChIKeyRPOYMWHAGAMQSL-QMMMGPOBSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-(dimethylcarbamoyl)anilino]propanoic acid
CID 91063152
tert-butyl 2-(2,5-dichloroanilino)propanoate
CID 66337577
tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
CID 91318968
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
2-(2-carbamothioyl-4-chloroanilino)propanamide
CID 62493509
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678801
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
tert-butyl 2-(2,4-dimethylanilino)propanoate
CID 66337211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (CID 90988596) is (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is C[C@H](Nc1ccc(Cl)cc1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The InChIKey is RPOYMWHAGAMQSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8(12(17)18)16-11-6-5-9(15)7-10(11)13(19)20-14(2,3)4/h5-8,16H,1-4H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is sourced from PubChem (CID 90988596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).