3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

C15H22ClN3O4 — CID 22173574

IUPAC3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H21N3O4.ClH/c1-15(2,3)22-14(21)18-11(13(19)20)8-9-5-4-6-10(7-9)12(16)17;/h4-7,11H,8H2,1-3H3,(H3,16,17)(H,18,21)(H,19,20);1H
InChIKeyUZEFGCDFDWAWHN-UHFFFAOYSA-N
MW343.81 g/mol
LogP1.91
Rot. Bonds5

About 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (PubChem CID 22173574) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
PubChem CID22173574
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H21N3O4.ClH/c1-15(2,3)22-14(21)18-11(13(19)20)8-9-5-4-6-10(7-9)12(16)17;/h4-7,11H,8H2,1-3H3,(H3,16,17)(H,18,21)(H,19,20);1H
InChIKeyUZEFGCDFDWAWHN-UHFFFAOYSA-N
XLogP1.91
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(3-amino-4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 130439706
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
CID 22888514
tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 10163045

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (CID 22173574) is 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The InChIKey is UZEFGCDFDWAWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c1-15(2,3)22-14(21)18-11(13(19)20)8-9-5-4-6-10(7-9)12(16)17;/h4-7,11H,8H2,1-3H3,(H3,16,17)(H,18,21)(H,19,20);1H.
What are the key properties of 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 22173574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).