4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid

C16H22ClN3O4 — CID 122079613

IUPAC4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid
SMILESCC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C16H22ClN3O4/c1-10(2)20(3)15(23)11-6-7-12(17)13(9-11)19-16(24)18-8-4-5-14(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H2,18,19,24)
InChIKeyBXVJKHATBLYEDJ-UHFFFAOYSA-N
MW355.82 g/mol
LogP2.81
Rot. Bonds7

About 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid

4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid (PubChem CID 122079613) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid
PubChem CID122079613
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid
SMILESCC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C16H22ClN3O4/c1-10(2)20(3)15(23)11-6-7-12(17)13(9-11)19-16(24)18-8-4-5-14(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H2,18,19,24)
InChIKeyBXVJKHATBLYEDJ-UHFFFAOYSA-N
XLogP2.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropanoylamino)-4-chloro-N-methyl-N-propan-2-ylbenzamide;hydrochloride
CID 119309782
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
5-[2-chloro-5-(dimethylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60940816
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-chloro-3-[[2-(2-methoxyethylamino)acetyl]amino]-N-methyl-N-propan-2-ylbenzamide
CID 119759883
3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
CID 47223827
(2S,4S)-N-[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]-2-methylpiperidine-4-carboxamide
CID 120628461
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid (CID 122079613) is 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid is CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
The InChIKey is BXVJKHATBLYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-10(2)20(3)15(23)11-6-7-12(17)13(9-11)19-16(24)18-8-4-5-14(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H2,18,19,24).
What are the key properties of 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid?
4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid has a molecular weight of 355.82 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122079613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).