4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid

C21H17ClN6O6 — CID 59402175

IUPAC4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
SMILESO=C(O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClN6O6/c22-14-4-7-17(28-11-23-26-27-28)13(9-14)3-8-18(29)25-16(10-19(30)31)20(32)24-15-5-1-12(2-6-15)21(33)34/h1-9,11,16H,10H2,(H,24,32)(H,25,29)(H,30,31)(H,33,34)/b8-3+/t16-/m0/s1
InChIKeyRODHDNAJXSCYJK-ICFOYXHFSA-N
MW484.86 g/mol
LogP1.63
Rot. Bonds9

About 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid

4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid (PubChem CID 59402175) has the molecular formula C21H17ClN6O6 and a molecular weight of 484.86 g/mol. Its IUPAC name is 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
PubChem CID59402175
Molecular FormulaC21H17ClN6O6
Molecular Weight484.86 g/mol
Exact Mass484.09
IUPAC Name4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
SMILESO=C(O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClN6O6/c22-14-4-7-17(28-11-23-26-27-28)13(9-14)3-8-18(29)25-16(10-19(30)31)20(32)24-15-5-1-12(2-6-15)21(33)34/h1-9,11,16H,10H2,(H,24,32)(H,25,29)(H,30,31)(H,33,34)/b8-3+/t16-/m0/s1
InChIKeyRODHDNAJXSCYJK-ICFOYXHFSA-N
XLogP1.63
TPSA176.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid
CID 68737529
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]benzoic acid
CID 59402161
4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid
CID 166636491
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]amino]benzoic acid
CID 166634137
4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402213
[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid
CID 166629368
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 59401972
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide
CID 59402128
4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid
CID 90908173
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
CID 68735393

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid (CID 59402175) is 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid is O=C(O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid?
The InChIKey is RODHDNAJXSCYJK-ICFOYXHFSA-N. The full InChI is InChI=1S/C21H17ClN6O6/c22-14-4-7-17(28-11-23-26-27-28)13(9-14)3-8-18(29)25-16(10-19(30)31)20(32)24-15-5-1-12(2-6-15)21(33)34/h1-9,11,16H,10H2,(H,24,32)(H,25,29)(H,30,31)(H,33,34)/b8-3+/t16-/m0/s1.
What are the key properties of 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid?
4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid has a molecular weight of 484.86 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 59402175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).