(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid

C20H18N2O4S — CID 70689994

IUPAC(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid
SMILESC1=CC=C2C=C(C=CC2=C1)CSC[C@@H](C(=O)O)NC(=O)C3=C(C=CC=N3)O
InChIInChI=1S/C20H18N2O4S/c23-17-6-3-9-21-18(17)19(24)22-16(20(25)26)12-27-11-13-7-8-14-4-1-2-5-15(14)10-13/h1-10,16,23H,11-12H2,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyATHOTSVECZJAJD-INIZCTEOSA-N
MW382.40 g/mol
LogP3.70
Rot. Bonds7

About (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid

(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid (PubChem CID 70689994) has the molecular formula C20H18N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid
PubChem CID70689994
Molecular FormulaC20H18N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.10
IUPAC Name(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid
SMILESC1=CC=C2C=C(C=CC2=C1)CSC[C@@H](C(=O)O)NC(=O)C3=C(C=CC=N3)O
InChIInChI=1S/C20H18N2O4S/c23-17-6-3-9-21-18(17)19(24)22-16(20(25)26)12-27-11-13-7-8-14-4-1-2-5-15(14)10-13/h1-10,16,23H,11-12H2,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyATHOTSVECZJAJD-INIZCTEOSA-N
XLogP3.70
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity518

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

YM-355179
CID 11556309
N-(3-Hydroxypicolinoyl)-S-(Pyridin-2-Ylmethyl)-L-Cysteine
CID 73659100
N-{[3-Hydroxy-6-(Naphthalen-1-Yl)pyridin-2-Yl]carbonyl}glycine
CID 91799222
4-[[7-(4-Fluorophenyl)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
CID 71736440
2-[(3-Hydroxy-5-naphthalen-2-ylpyridine-2-carbonyl)amino]acetic acid
CID 71477196
2-[[3-Hydroxy-5-[1-(naphthalen-2-ylmethyl)triazol-4-yl]pyridine-2-carbonyl]amino]acetic acid
CID 145962572
US10889546, Example 18
CID 129027085
US8722895, 13: {[5-(4-Isopropylphenyl)-3-hydroxypyridine-2-carbonyl]amino}-acetic acid
CID 24891735
3-[(7-Cyclohexanesulfonyl-4-hydroxy-isoquinoline-3-carbonyl)-amino]-propionic acid
CID 71735620
3-hydroxy-N-(1-naphthylmethyl)pyridine-2-carboxamide
CID 18681950
3-{[7-(4-Fluoro-phenyl)-4-hydroxy-isoquinoline-3-carbonyl]-amino}-propionic acid
CID 71735784
4-[(4-Hydroxy-7-phenylsulfanyl-isoquinoline-3-carbonyl)-amino]-butyric acid
CID 71735943

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid (CID 70689994) is (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid is C1=CC=C2C=C(C=CC2=C1)CSC[C@@H](C(=O)O)NC(=O)C3=C(C=CC=N3)O.
What is the InChIKey of (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is ATHOTSVECZJAJD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-17-6-3-9-21-18(17)19(24)22-16(20(25)26)12-27-11-13-7-8-14-4-1-2-5-15(14)10-13/h1-10,16,23H,11-12H2,(H,22,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid?
(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 382.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 70689994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).