methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate

C12H17N3O3 — CID 62670350

IUPACmethyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)C(C)CN)c1
InChIInChI=1S/C12H17N3O3/c1-8(7-13)11(16)14-9-4-3-5-10(6-9)15-12(17)18-2/h3-6,8H,7,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyGTQBJGSWSPVQTA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.40
Rot. Bonds4

About methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate

methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate (PubChem CID 62670350) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate
PubChem CID62670350
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)C(C)CN)c1
InChIInChI=1S/C12H17N3O3/c1-8(7-13)11(16)14-9-4-3-5-10(6-9)15-12(17)18-2/h3-6,8H,7,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyGTQBJGSWSPVQTA-UHFFFAOYSA-N
XLogP1.40
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[3-(carbamoylamino)phenyl]-2-methylpropanamide
CID 62670686
methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65229667
methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
CID 61179978
methyl N-[3-(2-aminobutanoylamino)phenyl]carbamate
CID 54862261
methyl N-[3-(4-aminobutan-2-yl)phenyl]carbamate
CID 115004244
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
methyl N-[3-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]carbamate
CID 60927446
N-[3-(2-aminoethoxy)phenyl]-2-methylpentanamide
CID 43369471
3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
N-[3-(carbamoylamino)phenyl]-3-chloro-2-methylpropanamide
CID 55110387
methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate
CID 113353843

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate (CID 62670350) is methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate is COC(=O)Nc1cccc(NC(=O)C(C)CN)c1.
What is the InChIKey of methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate?
The InChIKey is GTQBJGSWSPVQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(7-13)11(16)14-9-4-3-5-10(6-9)15-12(17)18-2/h3-6,8H,7,13H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate?
methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate has a molecular weight of 251.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate is sourced from PubChem (CID 62670350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).