2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid

C19H24N2O3S — CID 91647851

IUPAC2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN(CC(=O)NCC(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C19H24N2O3S/c1-13(2)21(12-18(22)20-10-19(23)24)11-16-8-9-17(25-16)15-6-4-14(3)5-7-15/h4-9,13H,10-12H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyKCBDHTLEJACJHS-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.13
Rot. Bonds8

About 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid

2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid (PubChem CID 91647851) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid
PubChem CID91647851
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN(CC(=O)NCC(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C19H24N2O3S/c1-13(2)21(12-18(22)20-10-19(23)24)11-16-8-9-17(25-16)15-6-4-14(3)5-7-15/h4-9,13H,10-12H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyKCBDHTLEJACJHS-UHFFFAOYSA-N
XLogP3.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 134803898
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CID 121570
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid (CID 91647851) is 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid is Cc1ccc(-c2ccc(CN(CC(=O)NCC(=O)O)C(C)C)s2)cc1.
What is the InChIKey of 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid?
The InChIKey is KCBDHTLEJACJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-13(2)21(12-18(22)20-10-19(23)24)11-16-8-9-17(25-16)15-6-4-14(3)5-7-15/h4-9,13H,10-12H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid?
2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid has a molecular weight of 360.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(4-methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 91647851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).