ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate

C14H21N3O3S — CID 104907269

IUPACethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O3S/c1-3-20-14(19)17-11-6-4-10(5-7-11)16-13(18)12(15)8-9-21-2/h4-7,12H,3,8-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1
InChIKeyUNOWEEUQKCCIJA-GFCCVEGCSA-N
MW311.41 g/mol
LogP2.27
Rot. Bonds7

About ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate

ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate (PubChem CID 104907269) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
PubChem CID104907269
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O3S/c1-3-20-14(19)17-11-6-4-10(5-7-11)16-13(18)12(15)8-9-21-2/h4-7,12H,3,8-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1
InChIKeyUNOWEEUQKCCIJA-GFCCVEGCSA-N
XLogP2.27
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate (CID 104907269) is ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC(=O)[C@H](N)CCSC)cc1.
What is the InChIKey of ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate?
The InChIKey is UNOWEEUQKCCIJA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-20-14(19)17-11-6-4-10(5-7-11)16-13(18)12(15)8-9-21-2/h4-7,12H,3,8-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1.
What are the key properties of ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate?
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate has a molecular weight of 311.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 104907269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).