(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid

C19H29N3O5 — CID 70257923

IUPAC(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@H](O)C(=O)O
InChIInChI=1S/C19H29N3O5/c1-11(2)10-12(14(23)18(26)27)16(24)22-15(19(3,4)5)17(25)21-13-8-6-7-9-20-13/h6-9,11-12,14-15,23H,10H2,1-5H3,(H,22,24)(H,26,27)(H,20,21,25)/t12-,14+,15-/m1/s1
InChIKeyJWVUHXIOIMIHLS-VHDGCEQUSA-N
MW379.46 g/mol
LogP1.66
Rot. Bonds8

About (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid

(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 70257923) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID70257923
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@H](O)C(=O)O
InChIInChI=1S/C19H29N3O5/c1-11(2)10-12(14(23)18(26)27)16(24)22-15(19(3,4)5)17(25)21-13-8-6-7-9-20-13/h6-9,11-12,14-15,23H,10H2,1-5H3,(H,22,24)(H,26,27)(H,20,21,25)/t12-,14+,15-/m1/s1
InChIKeyJWVUHXIOIMIHLS-VHDGCEQUSA-N
XLogP1.66
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid
CID 70082284
2,4-dihydroxy-3,3-dimethyl-N-pyridin-2-ylbutanamide
CID 119095301
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970701
N-[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970702
(3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide
CID 89051069
2-chloro-N-pyridin-2-ylpropanamide
CID 16789014
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate
CID 57052852
(2R,3S)-N-[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 10619360
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid
CID 10720765
3-amino-4-oxo-4-(pyridin-2-ylamino)butanoic acid
CID 64895452
(2S,3R)-2-hydroxy-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexanoic acid
CID 10805367

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid (CID 70257923) is (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is JWVUHXIOIMIHLS-VHDGCEQUSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-11(2)10-12(14(23)18(26)27)16(24)22-15(19(3,4)5)17(25)21-13-8-6-7-9-20-13/h6-9,11-12,14-15,23H,10H2,1-5H3,(H,22,24)(H,26,27)(H,20,21,25)/t12-,14+,15-/m1/s1.
What are the key properties of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid?
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 379.46 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 70257923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).