(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide

C14H24N4O2S — CID 95590660

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)NC(=O)NCCc1csc(C)n1
InChIInChI=1S/C14H24N4O2S/c1-5-9(2)16-13(19)10(3)17-14(20)15-7-6-12-8-21-11(4)18-12/h8-10H,5-7H2,1-4H3,(H,16,19)(H2,15,17,20)/t9-,10-/m0/s1
InChIKeyBEWSSWQWXWLXGY-UWVGGRQHSA-N
MW312.44 g/mol
LogP1.60
Rot. Bonds7

About (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide (PubChem CID 95590660) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
PubChem CID95590660
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)NC(=O)NCCc1csc(C)n1
InChIInChI=1S/C14H24N4O2S/c1-5-9(2)16-13(19)10(3)17-14(20)15-7-6-12-8-21-11(4)18-12/h8-10H,5-7H2,1-4H3,(H,16,19)(H2,15,17,20)/t9-,10-/m0/s1
InChIKeyBEWSSWQWXWLXGY-UWVGGRQHSA-N
XLogP1.60
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110946020
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110946019
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 103994731
(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106038811
4-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038221
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
(2S)-2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 106047524
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-N-[(2R)-butan-2-yl]propanamide
CID 95764593
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
CID 95131912
3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038535
1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94188210

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide (CID 95590660) is (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide is CC[C@H](C)NC(=O)[C@H](C)NC(=O)NCCc1csc(C)n1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide?
The InChIKey is BEWSSWQWXWLXGY-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-5-9(2)16-13(19)10(3)17-14(20)15-7-6-12-8-21-11(4)18-12/h8-10H,5-7H2,1-4H3,(H,16,19)(H2,15,17,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide has a molecular weight of 312.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide is sourced from PubChem (CID 95590660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).