(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H18N2O5 — CID 125456314

IUPAC(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1cccnc1[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H18N2O5/c1-11-6-5-9-18-13(11)15(20)14(16(21)22)19-17(23)24-10-12-7-3-2-4-8-12/h2-9,14-15,20H,10H2,1H3,(H,19,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyFRZFDROJKPTEHR-GJZGRUSLSA-N
MW330.34 g/mol
LogP1.80
Rot. Bonds6

About (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 125456314) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID125456314
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1cccnc1[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H18N2O5/c1-11-6-5-9-18-13(11)15(20)14(16(21)22)19-17(23)24-10-12-7-3-2-4-8-12/h2-9,14-15,20H,10H2,1H3,(H,19,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyFRZFDROJKPTEHR-GJZGRUSLSA-N
XLogP1.80
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 125458568
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
benzyl 2-hydroxy-3-[[2-hydroxy-2-(3-methyl-2-pyridinyl)acetyl]amino]propanoate
CID 167980927
(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125457923
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
benzyl N-[3-(3-amino-4-methyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855595
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
CID 171856017

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 125456314) is (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1cccnc1[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FRZFDROJKPTEHR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11-6-5-9-18-13(11)15(20)14(16(21)22)19-17(23)24-10-12-7-3-2-4-8-12/h2-9,14-15,20H,10H2,1H3,(H,19,23)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 330.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 125456314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).