(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate

C19H21N3O7 — CID 70050016

IUPAC(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
SMILESO.[H]/N=C(\N)c1ccc(C(=O)N[C@H](Cc2ccc(OCC(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C19H19N3O6.H2O/c20-17(21)12-3-5-13(6-4-12)18(25)22-15(19(26)27)9-11-1-7-14(8-2-11)28-10-16(23)24;/h1-8,15H,9-10H2,(H3,20,21)(H,22,25)(H,23,24)(H,26,27);1H2/t15-;/m1./s1
InChIKeyIKZWRBOWAJRYKM-XFULWGLBSA-N
MW403.39 g/mol
LogP0.04
Rot. Bonds9

About (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate

(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate (PubChem CID 70050016) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate.

Molecular Properties

Compound Name(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
PubChem CID70050016
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
SMILESO.[H]/N=C(\N)c1ccc(C(=O)N[C@H](Cc2ccc(OCC(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C19H19N3O6.H2O/c20-17(21)12-3-5-13(6-4-12)18(25)22-15(19(26)27)9-11-1-7-14(8-2-11)28-10-16(23)24;/h1-8,15H,9-10H2,(H3,20,21)(H,22,25)(H,23,24)(H,26,27);1H2/t15-;/m1./s1
InChIKeyIKZWRBOWAJRYKM-XFULWGLBSA-N
XLogP0.04
TPSA194.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
CID 10405908
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
CID 67569203
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
CID 67569303
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
CID 145154252
(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 18925439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate?
The IUPAC name of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate (CID 70050016) is (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate.
What is the SMILES notation for (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate?
The canonical SMILES for (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate is O.[H]/N=C(\N)c1ccc(C(=O)N[C@H](Cc2ccc(OCC(=O)O)cc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate?
The InChIKey is IKZWRBOWAJRYKM-XFULWGLBSA-N. The full InChI is InChI=1S/C19H19N3O6.H2O/c20-17(21)12-3-5-13(6-4-12)18(25)22-15(19(26)27)9-11-1-7-14(8-2-11)28-10-16(23)24;/h1-8,15H,9-10H2,(H3,20,21)(H,22,25)(H,23,24)(H,26,27);1H2/t15-;/m1./s1.
What are the key properties of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate?
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate has a molecular weight of 403.39 g/mol, XLogP of 0.04, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate is sourced from PubChem (CID 70050016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).