2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid

C17H17N3O4 — CID 139908653

IUPAC2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILES[H]/N=C(\N)c1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17N3O4/c18-15(19)13-8-6-12(7-9-13)14(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,18,19)(H,20,23)(H,21,22)
InChIKeySXZXXFGCCBERNJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.02
Rot. Bonds6

About 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid

2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 139908653) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID139908653
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILES[H]/N=C(\N)c1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17N3O4/c18-15(19)13-8-6-12(7-9-13)14(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,18,19)(H,20,23)(H,21,22)
InChIKeySXZXXFGCCBERNJ-UHFFFAOYSA-N
XLogP2.02
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.02
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)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 89190092
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 11548492
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10723348
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10604291
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 139908653) is 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid is [H]/N=C(\N)c1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is SXZXXFGCCBERNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c18-15(19)13-8-6-12(7-9-13)14(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,18,19)(H,20,23)(H,21,22).
What are the key properties of 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 327.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 139908653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).