(2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid

C17H20N2O4 — CID 95151928

IUPAC(2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid
SMILESCc1ccc(C)c(CNC(=O)N[C@](C)(C(=O)O)c2ccco2)c1
InChIInChI=1S/C17H20N2O4/c1-11-6-7-12(2)13(9-11)10-18-16(22)19-17(3,15(20)21)14-5-4-8-23-14/h4-9H,10H2,1-3H3,(H,20,21)(H2,18,19,22)/t17-/m0/s1
InChIKeyIZNGUKHVXDUFFN-KRWDZBQOSA-N
MW316.36 g/mol
LogP2.70
Rot. Bonds5

About (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid

(2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid (PubChem CID 95151928) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid
PubChem CID95151928
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid
SMILESCc1ccc(C)c(CNC(=O)N[C@](C)(C(=O)O)c2ccco2)c1
InChIInChI=1S/C17H20N2O4/c1-11-6-7-12(2)13(9-11)10-18-16(22)19-17(3,15(20)21)14-5-4-8-23-14/h4-9H,10H2,1-3H3,(H,20,21)(H2,18,19,22)/t17-/m0/s1
InChIKeyIZNGUKHVXDUFFN-KRWDZBQOSA-N
XLogP2.70
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid
CID 62310733
2-(furan-2-yl)-2-(2-propoxyethylcarbamoylamino)propanoic acid
CID 106450975
2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid
CID 66045441
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261589
(2,5-dimethylphenyl)methyl 2-(furan-2-carbonylamino)acetate
CID 46791464
2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
CID 60707388
N-[(2,5-dimethylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 60664695
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid (CID 95151928) is (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid is Cc1ccc(C)c(CNC(=O)N[C@](C)(C(=O)O)c2ccco2)c1.
What is the InChIKey of (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid?
The InChIKey is IZNGUKHVXDUFFN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-6-7-12(2)13(9-11)10-18-16(22)19-17(3,15(20)21)14-5-4-8-23-14/h4-9H,10H2,1-3H3,(H,20,21)(H2,18,19,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid?
(2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid is sourced from PubChem (CID 95151928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).