2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid

C12H17N3O4 — CID 151900231

IUPAC2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid
SMILESCON=C(N)N(Cc1ccccc1)C(CO)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-19-14-12(13)15(10(8-16)11(17)18)7-9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3,(H2,13,14)(H,17,18)
InChIKeySSPPOTDNFOPQTP-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.19
Rot. Bonds6

About 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid

2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid (PubChem CID 151900231) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid
PubChem CID151900231
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid
SMILESCON=C(N)N(Cc1ccccc1)C(CO)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-19-14-12(13)15(10(8-16)11(17)18)7-9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3,(H2,13,14)(H,17,18)
InChIKeySSPPOTDNFOPQTP-UHFFFAOYSA-N
XLogP-0.19
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid
CID 151448718
(2R)-2-[benzyl(methyl)amino]-3-hydroxypropanamide
CID 14621674
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175075361
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
4-(2-amino-2-oxoethoxy)-N-benzyl-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 30100434
(2R)-2-[[tert-butyl(dimethyl)silyl]-phenylmethoxycarbonyloxyamino]-3-hydroxypropanoic acid
CID 154027617
N-benzyl-2-(dibenzylamino)-3-hydroxypropanamide
CID 71091237
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 11748505

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid (CID 151900231) is 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid is CON=C(N)N(Cc1ccccc1)C(CO)C(=O)O.
What is the InChIKey of 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is SSPPOTDNFOPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-14-12(13)15(10(8-16)11(17)18)7-9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3,(H2,13,14)(H,17,18).
What are the key properties of 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid?
2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 267.29 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 151900231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).