2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid

C23H23N3O9 — CID 173300553

IUPAC2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
SMILES[H]/N=C(\NC(=O)OCOC(C)=O)c1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C23H23N3O9/c1-13(20(30)15-7-9-18(10-8-15)33-11-19(28)29)25-22(31)17-5-3-16(4-6-17)21(24)26-23(32)35-12-34-14(2)27/h3-10,13H,11-12H2,1-2H3,(H,25,31)(H,28,29)(H2,24,26,32)/t13-/m0/s1
InChIKeyVYUCTTBRPWVIGE-ZDUSSCGKSA-N
MW485.45 g/mol
LogP1.72
Rot. Bonds10

About 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid

2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid (PubChem CID 173300553) has the molecular formula C23H23N3O9 and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
PubChem CID173300553
Molecular FormulaC23H23N3O9
Molecular Weight485.45 g/mol
Exact Mass485.14
IUPAC Name2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
SMILES[H]/N=C(\NC(=O)OCOC(C)=O)c1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C23H23N3O9/c1-13(20(30)15-7-9-18(10-8-15)33-11-19(28)29)25-22(31)17-5-3-16(4-6-17)21(24)26-23(32)35-12-34-14(2)27/h3-10,13H,11-12H2,1-2H3,(H,25,31)(H,28,29)(H2,24,26,32)/t13-/m0/s1
InChIKeyVYUCTTBRPWVIGE-ZDUSSCGKSA-N
XLogP1.72
TPSA181.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 67569963
2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300651
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
CID 67569315
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
2-[4-(2-aminopropanoyl)phenoxy]acetic acid;hydrochloride
CID 67570371
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-benzamidopropanoate
CID 42898251
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 67570146
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
CID 10405908
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid (CID 173300553) is 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid is [H]/N=C(\NC(=O)OCOC(C)=O)c1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
The InChIKey is VYUCTTBRPWVIGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23N3O9/c1-13(20(30)15-7-9-18(10-8-15)33-11-19(28)29)25-22(31)17-5-3-16(4-6-17)21(24)26-23(32)35-12-34-14(2)27/h3-10,13H,11-12H2,1-2H3,(H,25,31)(H,28,29)(H2,24,26,32)/t13-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid has a molecular weight of 485.45 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid is sourced from PubChem (CID 173300553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).