(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid

C19H36N2O4 — CID 159916620

IUPAC(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H36N2O4/c1-11(2)7-14(10-17(22)15(20)8-12(3)4)18(23)21-16(19(24)25)9-13(5)6/h11-16H,7-10,20H2,1-6H3,(H,21,23)(H,24,25)/t14-,15+,16+/m1/s1
InChIKeyNXWBRJLQZYNMCI-PMPSAXMXSA-N
MW356.51 g/mol
LogP2.60
Rot. Bonds12

About (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid (PubChem CID 159916620) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid
PubChem CID159916620
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Name(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H36N2O4/c1-11(2)7-14(10-17(22)15(20)8-12(3)4)18(23)21-16(19(24)25)9-13(5)6/h11-16H,7-10,20H2,1-6H3,(H,21,23)(H,24,25)/t14-,15+,16+/m1/s1
InChIKeyNXWBRJLQZYNMCI-PMPSAXMXSA-N
XLogP2.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 145454172
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 22703950
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-(2-aminopentanoylamino)-4-methylpentanoic acid
CID 5095064
2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
CID 65227373
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 145457694
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18743410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid (CID 159916620) is (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](CC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NXWBRJLQZYNMCI-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-11(2)7-14(10-17(22)15(20)8-12(3)4)18(23)21-16(19(24)25)9-13(5)6/h11-16H,7-10,20H2,1-6H3,(H,21,23)(H,24,25)/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid has a molecular weight of 356.51 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 159916620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).