3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid

C17H24ClN3O4 — CID 122091945

IUPAC3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
SMILESCCN(C(=O)c1cc(NC(=O)N(C)CCC(=O)O)ccc1Cl)C(C)C
InChIInChI=1S/C17H24ClN3O4/c1-5-21(11(2)3)16(24)13-10-12(6-7-14(13)18)19-17(25)20(4)9-8-15(22)23/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,25)(H,22,23)
InChIKeyJLWYMIJRAQAZPO-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.15
Rot. Bonds7

About 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid

3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122091945) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122091945
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
SMILESCCN(C(=O)c1cc(NC(=O)N(C)CCC(=O)O)ccc1Cl)C(C)C
InChIInChI=1S/C17H24ClN3O4/c1-5-21(11(2)3)16(24)13-10-12(6-7-14(13)18)19-17(25)20(4)9-8-15(22)23/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,25)(H,22,23)
InChIKeyJLWYMIJRAQAZPO-UHFFFAOYSA-N
XLogP3.15
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
CID 119362546
3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122077547
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
2-chloro-N-ethyl-N-propan-2-yl-5-(1H-pyrazol-4-ylcarbamoylamino)benzamide
CID 122146984
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
(3R)-N-[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 124888658
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid (CID 122091945) is 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid is CCN(C(=O)c1cc(NC(=O)N(C)CCC(=O)O)ccc1Cl)C(C)C.
What is the InChIKey of 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is JLWYMIJRAQAZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-5-21(11(2)3)16(24)13-10-12(6-7-14(13)18)19-17(25)20(4)9-8-15(22)23/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,25)(H,22,23).
What are the key properties of 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 369.85 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122091945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).