(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid

C16H23N3O3 — CID 22853901

IUPAC(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@H](C)CC(=O)O)cc1
InChIInChI=1S/C16H23N3O3/c1-11(10-14(20)21)16(22)19-9-3-2-4-12-5-7-13(8-6-12)15(17)18/h5-8,11H,2-4,9-10H2,1H3,(H3,17,18)(H,19,22)(H,20,21)/t11-/m1/s1
InChIKeyVJPSORIBMUYISP-LLVKDONJSA-N
MW305.38 g/mol
LogP1.52
Rot. Bonds9

About (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid

(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 22853901) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
PubChem CID22853901
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@H](C)CC(=O)O)cc1
InChIInChI=1S/C16H23N3O3/c1-11(10-14(20)21)16(22)19-9-3-2-4-12-5-7-13(8-6-12)15(17)18/h5-8,11H,2-4,9-10H2,1H3,(H3,17,18)(H,19,22)(H,20,21)/t11-/m1/s1
InChIKeyVJPSORIBMUYISP-LLVKDONJSA-N
XLogP1.52
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid
CID 19420263
3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride
CID 70066248
(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 10389665
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11754137

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid (CID 22853901) is (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(CCCCNC(=O)[C@H](C)CC(=O)O)cc1.
What is the InChIKey of (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid?
The InChIKey is VJPSORIBMUYISP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(10-14(20)21)16(22)19-9-3-2-4-12-5-7-13(8-6-12)15(17)18/h5-8,11H,2-4,9-10H2,1H3,(H3,17,18)(H,19,22)(H,20,21)/t11-/m1/s1.
What are the key properties of (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid?
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid has a molecular weight of 305.38 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 22853901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).