(2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide

C17H34N2O3 — CID 57029515

IUPAC(2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@H](C=O)CC(C)CCC(C)O
InChIInChI=1S/C17H34N2O3/c1-12(2)9-16(18-5)17(22)19(6)15(11-20)10-13(3)7-8-14(4)21/h11-16,18,21H,7-10H2,1-6H3/t13?,14?,15-,16-/m0/s1
InChIKeyWTHYHBHFSVFRAQ-CKUJCDMFSA-N
MW314.47 g/mol
LogP1.83
Rot. Bonds11

About (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide

(2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide (PubChem CID 57029515) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
PubChem CID57029515
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Name(2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@H](C=O)CC(C)CCC(C)O
InChIInChI=1S/C17H34N2O3/c1-12(2)9-16(18-5)17(22)19(6)15(11-20)10-13(3)7-8-14(4)21/h11-16,18,21H,7-10H2,1-6H3/t13?,14?,15-,16-/m0/s1
InChIKeyWTHYHBHFSVFRAQ-CKUJCDMFSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate
CID 54465274
(2S)-N-formyl-N,4-dimethyl-2-(methylamino)pentanamide
CID 135143266
(2S)-N,N',4-trimethyl-2-(methylamino)pentanehydrazide
CID 50994387
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
tert-butyl (2R)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 10805237
(2S)-4-methyl-2-(methylamino)-N-(2-oxoethyl)pentanamide
CID 155260422
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
CID 87981029
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
N,4-dimethyl-2-(methylamino)pentanamide
CID 72516454
N-ethyl-4-methyl-2-(methylamino)pentanamide
CID 155260519
4-[formyl(methyl)amino]-N-methyl-5-oxopentanamide
CID 156711657
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 46193688

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide (CID 57029515) is (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N(C)[C@H](C=O)CC(C)CCC(C)O.
What is the InChIKey of (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
The InChIKey is WTHYHBHFSVFRAQ-CKUJCDMFSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-12(2)9-16(18-5)17(22)19(6)15(11-20)10-13(3)7-8-14(4)21/h11-16,18,21H,7-10H2,1-6H3/t13?,14?,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
(2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide has a molecular weight of 314.47 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-7-hydroxy-4-methyl-1-oxooctan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide is sourced from PubChem (CID 57029515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).