(4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide

C12H22N4O3S — CID 90675113

IUPAC(4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1CSCN1)C(=O)NCC(N)=O
InChIInChI=1S/C12H22N4O3S/c1-7(2)3-8(11(18)14-4-10(13)17)16-12(19)9-5-20-6-15-9/h7-9,15H,3-6H2,1-2H3,(H2,13,17)(H,14,18)(H,16,19)/t8-,9+/m0/s1
InChIKeyYHDIXRGFNDVJNO-DTWKUNHWSA-N
MW302.40 g/mol
LogP-1.22
Rot. Bonds7

About (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide

(4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 90675113) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID90675113
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name(4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1CSCN1)C(=O)NCC(N)=O
InChIInChI=1S/C12H22N4O3S/c1-7(2)3-8(11(18)14-4-10(13)17)16-12(19)9-5-20-6-15-9/h7-9,15H,3-6H2,1-2H3,(H2,13,17)(H,14,18)(H,16,19)/t8-,9+/m0/s1
InChIKeyYHDIXRGFNDVJNO-DTWKUNHWSA-N
XLogP-1.22
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 90675113) is (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@H]1CSCN1)C(=O)NCC(N)=O.
What is the InChIKey of (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is YHDIXRGFNDVJNO-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-7(2)3-8(11(18)14-4-10(13)17)16-12(19)9-5-20-6-15-9/h7-9,15H,3-6H2,1-2H3,(H2,13,17)(H,14,18)(H,16,19)/t8-,9+/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 302.40 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 90675113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).