(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid

C22H27N5O5 — CID 70098881

IUPAC(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
SMILESCC(C)COC(=O)N(c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)[C@@H](C)C(=O)O
InChIInChI=1S/C22H27N5O5/c1-13(2)12-32-22(31)27(14(3)20(29)30)18-9-7-16(8-10-18)25-19(28)15-5-4-6-17(11-15)26-21(23)24/h4-11,13-14H,12H2,1-3H3,(H,25,28)(H,29,30)(H4,23,24,26)/t14-/m0/s1
InChIKeyJSHRMCFCTRNKOV-AWEZNQCLSA-N
MW441.49 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid

(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid (PubChem CID 70098881) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
PubChem CID70098881
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
SMILESCC(C)COC(=O)N(c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)[C@@H](C)C(=O)O
InChIInChI=1S/C22H27N5O5/c1-13(2)12-32-22(31)27(14(3)20(29)30)18-9-7-16(8-10-18)25-19(28)15-5-4-6-17(11-15)26-21(23)24/h4-11,13-14H,12H2,1-3H3,(H,25,28)(H,29,30)(H4,23,24,26)/t14-/m0/s1
InChIKeyJSHRMCFCTRNKOV-AWEZNQCLSA-N
XLogP2.92
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.92
H-Bond Donors ≤ 54
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

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
N-[4-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142469
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 20666964
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid
CID 70072609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid (CID 70098881) is (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid is CC(C)COC(=O)N(c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid?
The InChIKey is JSHRMCFCTRNKOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-13(2)12-32-22(31)27(14(3)20(29)30)18-9-7-16(8-10-18)25-19(28)15-5-4-6-17(11-15)26-21(23)24/h4-11,13-14H,12H2,1-3H3,(H,25,28)(H,29,30)(H4,23,24,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid?
(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid has a molecular weight of 441.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid is sourced from PubChem (CID 70098881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).