(2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C14H20ClN3O4 — CID 141145801

IUPAC(2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ncc(Cl)cc1N)C(=O)O
InChIInChI=1S/C14H20ClN3O4/c1-7(22-14(2,3)4)10(13(20)21)18-12(19)11-9(16)5-8(15)6-17-11/h5-7,10H,16H2,1-4H3,(H,18,19)(H,20,21)/t7-,10+/m1/s1
InChIKeyWDGFVNBBDKCZGW-XCBNKYQSSA-N
MW329.78 g/mol
LogP1.70
Rot. Bonds5

About (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 141145801) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID141145801
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ncc(Cl)cc1N)C(=O)O
InChIInChI=1S/C14H20ClN3O4/c1-7(22-14(2,3)4)10(13(20)21)18-12(19)11-9(16)5-8(15)6-17-11/h5-7,10H,16H2,1-4H3,(H,18,19)(H,20,21)/t7-,10+/m1/s1
InChIKeyWDGFVNBBDKCZGW-XCBNKYQSSA-N
XLogP1.70
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 141145801) is (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ncc(Cl)cc1N)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is WDGFVNBBDKCZGW-XCBNKYQSSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-7(22-14(2,3)4)10(13(20)21)18-12(19)11-9(16)5-8(15)6-17-11/h5-7,10H,16H2,1-4H3,(H,18,19)(H,20,21)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 329.78 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 141145801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).