(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide

C15H24N4O4S2 — CID 51720099

IUPAC(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1nc(C)cs1
InChIInChI=1S/C15H24N4O4S2/c1-4-9(2)12(13(20)19-15-16-10(3)7-24-15)18-14(21)17-11-5-6-25(22,23)8-11/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,19,20)(H2,17,18,21)/t9-,11-,12+/m1/s1
InChIKeyLJUPTXJONREXNS-JLLWLGSASA-N
MW388.52 g/mol
LogP1.29
Rot. Bonds6

About (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide

(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide (PubChem CID 51720099) has the molecular formula C15H24N4O4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
PubChem CID51720099
Molecular FormulaC15H24N4O4S2
Molecular Weight388.52 g/mol
Exact Mass388.12
IUPAC Name(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1nc(C)cs1
InChIInChI=1S/C15H24N4O4S2/c1-4-9(2)12(13(20)19-15-16-10(3)7-24-15)18-14(21)17-11-5-6-25(22,23)8-11/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,19,20)(H2,17,18,21)/t9-,11-,12+/m1/s1
InChIKeyLJUPTXJONREXNS-JLLWLGSASA-N
XLogP1.29
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
1-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 4129191
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
2-[(1,1-dioxothiolan-3-yl)-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
CID 61194407
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide?
The IUPAC name of (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide (CID 51720099) is (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide.
What is the SMILES notation for (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide?
The canonical SMILES for (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide is CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1nc(C)cs1.
What is the InChIKey of (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide?
The InChIKey is LJUPTXJONREXNS-JLLWLGSASA-N. The full InChI is InChI=1S/C15H24N4O4S2/c1-4-9(2)12(13(20)19-15-16-10(3)7-24-15)18-14(21)17-11-5-6-25(22,23)8-11/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,19,20)(H2,17,18,21)/t9-,11-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide?
(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide has a molecular weight of 388.52 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 51720099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).