[(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid

C11H22N4O3 — CID 172988820

IUPAC[(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid
SMILESC/C=N\N(CC(=O)N(C)C)[C@@H](C)C(C)NC(=O)O
InChIInChI=1S/C11H22N4O3/c1-6-12-15(7-10(16)14(4)5)9(3)8(2)13-11(17)18/h6,8-9,13H,7H2,1-5H3,(H,17,18)/b12-6-/t8?,9-/m0/s1
InChIKeyLTRMCEUONCTBNB-FWDQZQJBSA-N
MW258.32 g/mol
LogP0.43
Rot. Bonds6

About [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid

[(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid (PubChem CID 172988820) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid
PubChem CID172988820
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name[(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid
SMILESC/C=N\N(CC(=O)N(C)C)[C@@H](C)C(C)NC(=O)O
InChIInChI=1S/C11H22N4O3/c1-6-12-15(7-10(16)14(4)5)9(3)8(2)13-11(17)18/h6,8-9,13H,7H2,1-5H3,(H,17,18)/b12-6-/t8?,9-/m0/s1
InChIKeyLTRMCEUONCTBNB-FWDQZQJBSA-N
XLogP0.43
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(methylideneamino)-propan-2-ylamino]acetamide
CID 146205581
(2R)-2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]propanoic acid
CID 78972686
[(2S,3S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]-4-oxobutan-2-yl]carbamic acid
CID 90043769
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60854503
3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 61449220
[4-(dimethylamino)-3-oxobutan-2-yl]carbamic acid
CID 87428469
[(2R)-5-(dimethylamino)-1-hydroxy-5-oxopentan-2-yl]carbamic acid
CID 87852629
2-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 61449918
(2R)-2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80757079
2-[methyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 43442431
N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-2-sulfanylpropanamide
CID 107024837
[(2S)-4-formamido-3-hydroxybutan-2-yl]carbamic acid
CID 118525653

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid (CID 172988820) is [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid is C/C=N\N(CC(=O)N(C)C)[C@@H](C)C(C)NC(=O)O.
What is the InChIKey of [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid?
The InChIKey is LTRMCEUONCTBNB-FWDQZQJBSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-6-12-15(7-10(16)14(4)5)9(3)8(2)13-11(17)18/h6,8-9,13H,7H2,1-5H3,(H,17,18)/b12-6-/t8?,9-/m0/s1.
What are the key properties of [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid?
[(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid has a molecular weight of 258.32 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-(dimethylamino)-2-oxoethyl]-[(Z)-ethylideneamino]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 172988820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).