(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid

C16H13Cl3N2O5 — CID 125457587

IUPAC(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H](O)c1c(Cl)cc(Cl)nc1Cl)OCc1ccccc1
InChIInChI=1S/C16H13Cl3N2O5/c17-9-6-10(18)20-14(19)11(9)13(22)12(15(23)24)21-16(25)26-7-8-4-2-1-3-5-8/h1-6,12-13,22H,7H2,(H,21,25)(H,23,24)/t12-,13-/m0/s1
InChIKeyLJEMCMRLVJZVLM-STQMWFEESA-N
MW419.65 g/mol
LogP3.45
Rot. Bonds6

About (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid

(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid (PubChem CID 125457587) has the molecular formula C16H13Cl3N2O5 and a molecular weight of 419.65 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid
PubChem CID125457587
Molecular FormulaC16H13Cl3N2O5
Molecular Weight419.65 g/mol
Exact Mass417.99
IUPAC Name(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H](O)c1c(Cl)cc(Cl)nc1Cl)OCc1ccccc1
InChIInChI=1S/C16H13Cl3N2O5/c17-9-6-10(18)20-14(19)11(9)13(22)12(15(23)24)21-16(25)26-7-8-4-2-1-3-5-8/h1-6,12-13,22H,7H2,(H,21,25)(H,23,24)/t12-,13-/m0/s1
InChIKeyLJEMCMRLVJZVLM-STQMWFEESA-N
XLogP3.45
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125456314
(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125457923
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
benzyl N-[3-(2,4-dichloro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855676
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 170169833
(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 11429645
(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 101258215
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid (CID 125457587) is (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid is O=C(N[C@H](C(=O)O)[C@@H](O)c1c(Cl)cc(Cl)nc1Cl)OCc1ccccc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid?
The InChIKey is LJEMCMRLVJZVLM-STQMWFEESA-N. The full InChI is InChI=1S/C16H13Cl3N2O5/c17-9-6-10(18)20-14(19)11(9)13(22)12(15(23)24)21-16(25)26-7-8-4-2-1-3-5-8/h1-6,12-13,22H,7H2,(H,21,25)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid?
(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid has a molecular weight of 419.65 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid is sourced from PubChem (CID 125457587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).