(3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane

C15H30N2O3 — CID 159603739

IUPAC(3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane
SMILESC.CC[C@H](C)[C@H](CC(C)=O)C(=O)CN[C@@H](C)C(=O)CN
InChIInChI=1S/C14H26N2O3.CH4/c1-5-9(2)12(6-10(3)17)14(19)8-16-11(4)13(18)7-15;/h9,11-12,16H,5-8,15H2,1-4H3;1H4/t9-,11-,12-;/m0./s1
InChIKeyMLUUHUZFCNNBAR-LBRAPMIBSA-N
MW286.42 g/mol
LogP1.34
Rot. Bonds10

About (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane

(3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane (PubChem CID 159603739) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane.

Molecular Properties

Compound Name(3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane
PubChem CID159603739
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name(3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane
SMILESC.CC[C@H](C)[C@H](CC(C)=O)C(=O)CN[C@@H](C)C(=O)CN
InChIInChI=1S/C14H26N2O3.CH4/c1-5-9(2)12(6-10(3)17)14(19)8-16-11(4)13(18)7-15;/h9,11-12,16H,5-8,15H2,1-4H3;1H4/t9-,11-,12-;/m0./s1
InChIKeyMLUUHUZFCNNBAR-LBRAPMIBSA-N
XLogP1.34
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione
CID 161264800
(2S,3S)-3-methyl-2-(2-oxopropyl)pentanamide
CID 58071164
(3S)-1-amino-3-(methylaminomethylamino)butan-2-one
CID 90346842
3,4-diamino-1-(butan-2-ylamino)butan-2-one
CID 163702186
4-hydroxy-5-methylheptan-2-one
CID 57287974
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698
(5S)-5-methylheptane-2,4-dione
CID 59270261
2-butan-2-ylbutanediamide
CID 87535883
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
methyl 2-(1-aminopropan-2-ylamino)acetate
CID 88770790
3-[(2-amino-3-methylpentanoyl)amino]butanoic acid
CID 61161973
(3S)-1-amino-3-hydroxypentan-2-one
CID 126711962

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane?
The IUPAC name of (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane (CID 159603739) is (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane.
What is the SMILES notation for (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane?
The canonical SMILES for (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane is C.CC[C@H](C)[C@H](CC(C)=O)C(=O)CN[C@@H](C)C(=O)CN.
What is the InChIKey of (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane?
The InChIKey is MLUUHUZFCNNBAR-LBRAPMIBSA-N. The full InChI is InChI=1S/C14H26N2O3.CH4/c1-5-9(2)12(6-10(3)17)14(19)8-16-11(4)13(18)7-15;/h9,11-12,16H,5-8,15H2,1-4H3;1H4/t9-,11-,12-;/m0./s1.
What are the key properties of (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane?
(3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane has a molecular weight of 286.42 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane is sourced from PubChem (CID 159603739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).