(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17Cl2NO5 — CID 2762376

IUPAC(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1Cl)[C@H](O)C(=O)O
InChIInChI=1S/C14H17Cl2NO5/c1-14(2,3)22-13(21)17-10(11(18)12(19)20)8-5-4-7(15)6-9(8)16/h4-6,10-11,18H,1-3H3,(H,17,21)(H,19,20)/t10-,11-/m0/s1
InChIKeyDFJYWJJBCIXFMI-QWRGUYRKSA-N
MW350.20 g/mol
LogP3.00
Rot. Bonds4

About (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 2762376) has the molecular formula C14H17Cl2NO5 and a molecular weight of 350.20 g/mol. Its IUPAC name is (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID2762376
Molecular FormulaC14H17Cl2NO5
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC Name(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1Cl)[C@H](O)C(=O)O
InChIInChI=1S/C14H17Cl2NO5/c1-14(2,3)22-13(21)17-10(11(18)12(19)20)8-5-4-7(15)6-9(8)16/h4-6,10-11,18H,1-3H3,(H,17,21)(H,19,20)/t10-,11-/m0/s1
InChIKeyDFJYWJJBCIXFMI-QWRGUYRKSA-N
XLogP3.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
(2S,3S)-2-hydroxy-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762358
(3R)-3-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7023305
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 123612353
tert-butyl N-[1-[1-(2,4-dichlorophenyl)propylamino]propan-2-yl]carbamate
CID 107247740
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57361696
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
CID 54191230
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 2762376) is (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1Cl)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DFJYWJJBCIXFMI-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17Cl2NO5/c1-14(2,3)22-13(21)17-10(11(18)12(19)20)8-5-4-7(15)6-9(8)16/h4-6,10-11,18H,1-3H3,(H,17,21)(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 350.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 2762376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).