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

C14H19ClN2O3 — CID 61417134

IUPAC2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)17(9-13(18)19)14(20)16(3)8-11-5-4-6-12(15)7-11/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyKSIALDOYMVBKHT-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.69
Rot. Bonds5

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

2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid (PubChem CID 61417134) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
PubChem CID61417134
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)17(9-13(18)19)14(20)16(3)8-11-5-4-6-12(15)7-11/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyKSIALDOYMVBKHT-UHFFFAOYSA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid
CID 64896697
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
2-[(3-chlorophenyl)methyl-methylamino]-N,N-di(propan-2-yl)acetamide
CID 78790298
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79395557
2-[[furan-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61198284
2-[2-aminoethyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 62688638
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 63308078
2-[(3-chlorophenyl)methyl-propan-2-ylamino]-N-(phenylcarbamoyl)acetamide
CID 60512943

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid (CID 61417134) is 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid?
The InChIKey is KSIALDOYMVBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(2)17(9-13(18)19)14(20)16(3)8-11-5-4-6-12(15)7-11/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid?
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid has a molecular weight of 298.77 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 61417134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).