2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid

C14H20N2O3 — CID 61205547

IUPAC2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1cccc(CNC(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C14H20N2O3/c1-10(2)16(9-13(17)18)14(19)15-8-12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyJKZXCTVURYYZRV-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid

2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid (PubChem CID 61205547) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
PubChem CID61205547
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1cccc(CNC(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C14H20N2O3/c1-10(2)16(9-13(17)18)14(19)15-8-12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyJKZXCTVURYYZRV-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
2-[(6-methyl-3-pyridinyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62996719
2-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61183174
2-[2-(3-fluorophenyl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61202292
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)urea
CID 47159778
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62056404
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911397
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid (CID 61205547) is 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid is Cc1cccc(CNC(=O)N(CC(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is JKZXCTVURYYZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)16(9-13(17)18)14(19)15-8-12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 61205547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).