(2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide

C18H21N3O2S — CID 95979709

IUPAC(2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide
SMILESCC[C@H](Sc1ccccc1)C(=O)NCc1cccc(NC(N)=O)c1
InChIInChI=1S/C18H21N3O2S/c1-2-16(24-15-9-4-3-5-10-15)17(22)20-12-13-7-6-8-14(11-13)21-18(19)23/h3-11,16H,2,12H2,1H3,(H,20,22)(H3,19,21,23)/t16-/m0/s1
InChIKeyNBQLJPNWESXYDL-INIZCTEOSA-N
MW343.45 g/mol
LogP3.36
Rot. Bonds7

About (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide

(2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide (PubChem CID 95979709) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide
PubChem CID95979709
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide
SMILESCC[C@H](Sc1ccccc1)C(=O)NCc1cccc(NC(N)=O)c1
InChIInChI=1S/C18H21N3O2S/c1-2-16(24-15-9-4-3-5-10-15)17(22)20-12-13-7-6-8-14(11-13)21-18(19)23/h3-11,16H,2,12H2,1H3,(H,20,22)(H3,19,21,23)/t16-/m0/s1
InChIKeyNBQLJPNWESXYDL-INIZCTEOSA-N
XLogP3.36
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(3R)-N-[[3-(carbamoylamino)phenyl]methyl]-3-phenylpentanamide
CID 95319075
(3S)-N-[[3-(carbamoylamino)phenyl]methyl]-3-phenylpentanamide
CID 95319074
N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide
CID 126839834
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
methyl N-[[3-(carbamoylamino)phenyl]methyl]carbamate
CID 150640545
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
N-(2-amino-2-methylpropyl)-2-phenylsulfanylbutanamide
CID 119628134
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005
(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546648
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546639
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide?
The IUPAC name of (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide (CID 95979709) is (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide is CC[C@H](Sc1ccccc1)C(=O)NCc1cccc(NC(N)=O)c1.
What is the InChIKey of (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide?
The InChIKey is NBQLJPNWESXYDL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-16(24-15-9-4-3-5-10-15)17(22)20-12-13-7-6-8-14(11-13)21-18(19)23/h3-11,16H,2,12H2,1H3,(H,20,22)(H3,19,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide?
(2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide has a molecular weight of 343.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(carbamoylamino)phenyl]methyl]-2-phenylsulfanylbutanamide is sourced from PubChem (CID 95979709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).