(3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide

C15H30N4O4 — CID 87495872

IUPAC(3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide
SMILESCCC[C@H](N)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C(C)C
InChIInChI=1S/C15H30N4O4/c1-6-7-10(16)13(21)14(22)17-8-11(20)18-12(9(2)3)15(23)19(4)5/h9-10,12-13,21H,6-8,16H2,1-5H3,(H,17,22)(H,18,20)/t10-,12-,13?/m0/s1
InChIKeyNZJBTTBPJXZDOC-QDYONFDCSA-N
MW330.43 g/mol
LogP-1.18
Rot. Bonds9

About (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide

(3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide (PubChem CID 87495872) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide
PubChem CID87495872
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC Name(3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide
SMILESCCC[C@H](N)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C(C)C
InChIInChI=1S/C15H30N4O4/c1-6-7-10(16)13(21)14(22)17-8-11(20)18-12(9(2)3)15(23)19(4)5/h9-10,12-13,21H,6-8,16H2,1-5H3,(H,17,22)(H,18,20)/t10-,12-,13?/m0/s1
InChIKeyNZJBTTBPJXZDOC-QDYONFDCSA-N
XLogP-1.18
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide with MolForge

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Related Compounds

3-amino-2-hydroxy-N-[(2S)-3-methylbutan-2-yl]hexanamide
CID 142118919
3-amino-5-(2,2-difluorocyclobutyl)-N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-hydroxypentanamide
CID 162598967
(2S,3S)-3-amino-N-ethyl-2-hydroxyhexanamide;dihydrochloride
CID 86762425
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;hydrochloride
CID 159999863
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide
CID 59979466
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
(2S,3S)-3-amino-2-hydroxy-N-(2,2,2-trifluoroethyl)hexanamide
CID 86762421
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
CID 10588397
ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
CID 142110693
3-amino-2-hydroxy-N-prop-2-enylhexanamide;hydrochloride
CID 139291083
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18748051

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide?
The IUPAC name of (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide (CID 87495872) is (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide.
What is the SMILES notation for (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide?
The canonical SMILES for (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide is CCC[C@H](N)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C(C)C.
What is the InChIKey of (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide?
The InChIKey is NZJBTTBPJXZDOC-QDYONFDCSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-6-7-10(16)13(21)14(22)17-8-11(20)18-12(9(2)3)15(23)19(4)5/h9-10,12-13,21H,6-8,16H2,1-5H3,(H,17,22)(H,18,20)/t10-,12-,13?/m0/s1.
What are the key properties of (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide?
(3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide has a molecular weight of 330.43 g/mol, XLogP of -1.18, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide is sourced from PubChem (CID 87495872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).