N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide

C13H23N3O3S — CID 54253945

IUPACN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCS1)C(=O)NCC(N)=O
InChIInChI=1S/C13H23N3O3S/c1-8(2)6-9(12(18)15-7-11(14)17)16-13(19)10-4-3-5-20-10/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)/t9-,10?/m0/s1
InChIKeyQYSAAGHCWWPSQD-RGURZIINSA-N
MW301.41 g/mol
LogP0.01
Rot. Bonds7

About N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide

N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide (PubChem CID 54253945) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide
PubChem CID54253945
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC NameN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCS1)C(=O)NCC(N)=O
InChIInChI=1S/C13H23N3O3S/c1-8(2)6-9(12(18)15-7-11(14)17)16-13(19)10-4-3-5-20-10/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)/t9-,10?/m0/s1
InChIKeyQYSAAGHCWWPSQD-RGURZIINSA-N
XLogP0.01
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 51387302
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)(15N)amino]-4-methyl-1-oxo(113C)pentan-2-yl]pyrrolidine-2-carboxamide
CID 10266003
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide;hydrochloride
CID 91619283
N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]piperidin-1-ium-4-carboxamide
CID 7075093
N-(2-amino-2-oxoethyl)-4-methyl-2-(propanoylamino)pentanamide;ethanamine;ethane
CID 170598149
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171324514
N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide
CID 114311692
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
(2S)-N-(2-amino-2-oxoethyl)-2-formamido-4-methylpentanamide
CID 163530285
N-(2-amino-2-oxoethoxy)thiolane-2-carboxamide
CID 112551031
N-[(2R)-1-hydroxybutan-2-yl]thiolane-2-carboxamide
CID 103920134
N-(3-chlorobutyl)thiolane-2-carboxamide
CID 114302010

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide (CID 54253945) is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide is CC(C)C[C@H](NC(=O)C1CCCS1)C(=O)NCC(N)=O.
What is the InChIKey of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide?
The InChIKey is QYSAAGHCWWPSQD-RGURZIINSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-8(2)6-9(12(18)15-7-11(14)17)16-13(19)10-4-3-5-20-10/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)/t9-,10?/m0/s1.
What are the key properties of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide?
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]thiolane-2-carboxamide is sourced from PubChem (CID 54253945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).