2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid

C14H21N3O3 — CID 115545678

IUPAC2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
SMILESCCC(C)NC(=O)CCNc1cccc(C(=O)O)c1N
InChIInChI=1S/C14H21N3O3/c1-3-9(2)17-12(18)7-8-16-11-6-4-5-10(13(11)15)14(19)20/h4-6,9,16H,3,7-8,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLDWASBVJEYBKIE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.68
Rot. Bonds7

About 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid

2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid (PubChem CID 115545678) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
PubChem CID115545678
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
SMILESCCC(C)NC(=O)CCNc1cccc(C(=O)O)c1N
InChIInChI=1S/C14H21N3O3/c1-3-9(2)17-12(18)7-8-16-11-6-4-5-10(13(11)15)14(19)20/h4-6,9,16H,3,7-8,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLDWASBVJEYBKIE-UHFFFAOYSA-N
XLogP1.68
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
N-butan-2-yl-3-(2-propan-2-ylanilino)propanamide
CID 109012982
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 115545898
N-butan-2-yl-3-[2,6-di(propan-2-yl)anilino]propanamide
CID 109013041
3-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 61140590
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
6-[[3-(butan-2-ylamino)-3-oxopropyl]amino]pyridine-2-carboxylic acid
CID 62238876
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
CID 114344226
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
CID 63092321
2-amino-3-(2-cyclopropylethylamino)benzoic acid
CID 115546421
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid (CID 115545678) is 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid is CCC(C)NC(=O)CCNc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid?
The InChIKey is LDWASBVJEYBKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-9(2)17-12(18)7-8-16-11-6-4-5-10(13(11)15)14(19)20/h4-6,9,16H,3,7-8,15H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid?
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 115545678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).