methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate

C14H21N3O3 — CID 94152562

IUPACmethyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
SMILESCCC[C@H](C)NC(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C14H21N3O3/c1-4-6-10(2)15-13(18)16-11-7-5-8-12(9-11)17-14(19)20-3/h5,7-10H,4,6H2,1-3H3,(H,17,19)(H2,15,16,18)/t10-/m0/s1
InChIKeyAEGPSPCTAYQVIC-JTQLQIEISA-N
MW279.34 g/mol
LogP3.17
Rot. Bonds5

About methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate

methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate (PubChem CID 94152562) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
PubChem CID94152562
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
SMILESCCC[C@H](C)NC(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C14H21N3O3/c1-4-6-10(2)15-13(18)16-11-7-5-8-12(9-11)17-14(19)20-3/h5,7-10H,4,6H2,1-3H3,(H,17,19)(H2,15,16,18)/t10-/m0/s1
InChIKeyAEGPSPCTAYQVIC-JTQLQIEISA-N
XLogP3.17
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
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1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
methyl 4-(pentan-2-ylcarbamoylamino)benzoate
CID 47039918
methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate
CID 62670350
methyl N-[3-(1-ethoxypropan-2-ylamino)phenyl]carbamate
CID 115918909
methyl N-[3-(heptan-3-ylamino)phenyl]carbamate
CID 63945728
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
CID 61179978
1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
CID 62200638
methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate
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1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate (CID 94152562) is methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate is CCC[C@H](C)NC(=O)Nc1cccc(NC(=O)OC)c1.
What is the InChIKey of methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate?
The InChIKey is AEGPSPCTAYQVIC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-6-10(2)15-13(18)16-11-7-5-8-12(9-11)17-14(19)20-3/h5,7-10H,4,6H2,1-3H3,(H,17,19)(H2,15,16,18)/t10-/m0/s1.
What are the key properties of methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate?
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 94152562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).