1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea

C17H24N2O3S — CID 97320817

IUPAC1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
SMILESCc1ccc(C[C@H](C)NC(=O)N[C@@H](C)C[C@H](O)c2ccco2)s1
InChIInChI=1S/C17H24N2O3S/c1-11(9-14-7-6-13(3)23-14)18-17(21)19-12(2)10-15(20)16-5-4-8-22-16/h4-8,11-12,15,20H,9-10H2,1-3H3,(H2,18,19,21)/t11-,12-,15-/m0/s1
InChIKeyZZYMDXCDPXDOSD-HUBLWGQQSA-N
MW336.46 g/mol
LogP3.39
Rot. Bonds7

About 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea

1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea (PubChem CID 97320817) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
PubChem CID97320817
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
SMILESCc1ccc(C[C@H](C)NC(=O)N[C@@H](C)C[C@H](O)c2ccco2)s1
InChIInChI=1S/C17H24N2O3S/c1-11(9-14-7-6-13(3)23-14)18-17(21)19-12(2)10-15(20)16-5-4-8-22-16/h4-8,11-12,15,20H,9-10H2,1-3H3,(H2,18,19,21)/t11-,12-,15-/m0/s1
InChIKeyZZYMDXCDPXDOSD-HUBLWGQQSA-N
XLogP3.39
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 97096557
1-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2-methylfuran-3-yl)methyl]urea
CID 97066307
(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 103928081
1-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 97225250
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
1-[(3-ethylthiophen-2-yl)methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225359
1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225360
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840169
(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107828031
2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840168
1-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(1S)-2-methyl-1-pyridin-2-ylpropyl]urea
CID 97225262

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea (CID 97320817) is 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea is Cc1ccc(C[C@H](C)NC(=O)N[C@@H](C)C[C@H](O)c2ccco2)s1.
What is the InChIKey of 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The InChIKey is ZZYMDXCDPXDOSD-HUBLWGQQSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-11(9-14-7-6-13(3)23-14)18-17(21)19-12(2)10-15(20)16-5-4-8-22-16/h4-8,11-12,15,20H,9-10H2,1-3H3,(H2,18,19,21)/t11-,12-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea has a molecular weight of 336.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea is sourced from PubChem (CID 97320817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).