(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid

C16H23N3O4 — CID 15391511

IUPAC(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@H](O)CCC(=O)O)cc1
InChIInChI=1S/C16H23N3O4/c17-15(18)12-6-4-11(5-7-12)3-1-2-10-19-16(23)13(20)8-9-14(21)22/h4-7,13,20H,1-3,8-10H2,(H3,17,18)(H,19,23)(H,21,22)/t13-/m1/s1
InChIKeyMIDVNFRBAXHWDP-CYBMUJFWSA-N
MW321.38 g/mol
LogP0.64
Rot. Bonds10

About (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid

(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid (PubChem CID 15391511) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
PubChem CID15391511
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@H](O)CCC(=O)O)cc1
InChIInChI=1S/C16H23N3O4/c17-15(18)12-6-4-11(5-7-12)3-1-2-10-19-16(23)13(20)8-9-14(21)22/h4-7,13,20H,1-3,8-10H2,(H3,17,18)(H,19,23)(H,21,22)/t13-/m1/s1
InChIKeyMIDVNFRBAXHWDP-CYBMUJFWSA-N
XLogP0.64
TPSA136.50 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
4-[(2-hydroxy-6-phenylhexanoyl)amino]butanoic acid
CID 11572902
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
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
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid (CID 15391511) is (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(CCCCNC(=O)[C@H](O)CCC(=O)O)cc1.
What is the InChIKey of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid?
The InChIKey is MIDVNFRBAXHWDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4/c17-15(18)12-6-4-11(5-7-12)3-1-2-10-19-16(23)13(20)8-9-14(21)22/h4-7,13,20H,1-3,8-10H2,(H3,17,18)(H,19,23)(H,21,22)/t13-/m1/s1.
What are the key properties of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid?
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 15391511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).