benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate

C14H19N3O4 — CID 102329953

IUPACbenzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCN(C)C(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19N3O4/c1-17(2)13(19)11(8-12(15)18)16-14(20)21-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H2,15,18)(H,16,20)/t11-/m0/s1
InChIKeyOLYHXBXJBSBJMU-NSHDSACASA-N
MW293.32 g/mol
LogP0.25
Rot. Bonds6

About benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 102329953) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID102329953
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namebenzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCN(C)C(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19N3O4/c1-17(2)13(19)11(8-12(15)18)16-14(20)21-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H2,15,18)(H,16,20)/t11-/m0/s1
InChIKeyOLYHXBXJBSBJMU-NSHDSACASA-N
XLogP0.25
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 90925413
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 135150640
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 162421352
benzyl N-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamate
CID 71436679
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate (CID 102329953) is benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate is CN(C)C(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is OLYHXBXJBSBJMU-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17(2)13(19)11(8-12(15)18)16-14(20)21-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H2,15,18)(H,16,20)/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 293.32 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 102329953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).