(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide

C17H26N4O2S — CID 119295849

IUPAC(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C17H26N4O2S/c1-11(19-16(22)15(18)9-10-24-2)12-3-5-13(6-4-12)20-17(23)21-14-7-8-14/h3-6,11,14-15H,7-10,18H2,1-2H3,(H,19,22)(H2,20,21,23)/t11?,15-/m0/s1
InChIKeyXAQBJJFODCAEFY-MHTVFEQDSA-N
MW350.49 g/mol
LogP2.23
Rot. Bonds8

About (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide (PubChem CID 119295849) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide
PubChem CID119295849
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C17H26N4O2S/c1-11(19-16(22)15(18)9-10-24-2)12-3-5-13(6-4-12)20-17(23)21-14-7-8-14/h3-6,11,14-15H,7-10,18H2,1-2H3,(H,19,22)(H2,20,21,23)/t11?,15-/m0/s1
InChIKeyXAQBJJFODCAEFY-MHTVFEQDSA-N
XLogP2.23
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119288564
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
4-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]pentanamide
CID 120560719
3-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-2-methyl-3-phenylpropanamide
CID 119735230
3-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]propanamide
CID 119295841
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1-methylsulfanylcyclobutane-1-carboxamide
CID 129359325
7-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]heptanamide
CID 119735214
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 87008083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide (CID 119295849) is (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide?
The InChIKey is XAQBJJFODCAEFY-MHTVFEQDSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-11(19-16(22)15(18)9-10-24-2)12-3-5-13(6-4-12)20-17(23)21-14-7-8-14/h3-6,11,14-15H,7-10,18H2,1-2H3,(H,19,22)(H2,20,21,23)/t11?,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide has a molecular weight of 350.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119295849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).