(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid

C22H25N5O6 — CID 91439182

IUPAC(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid
SMILESNC(N)=NCCOc1ccc(C(=O)NC[C@H](NC(=O)C=Cc2ccccc2)C(=O)O)c(O)c1
InChIInChI=1S/C22H25N5O6/c23-22(24)25-10-11-33-15-7-8-16(18(28)12-15)20(30)26-13-17(21(31)32)27-19(29)9-6-14-4-2-1-3-5-14/h1-9,12,17,28H,10-11,13H2,(H,26,30)(H,27,29)(H,31,32)(H4,23,24,25)/t17-/m0/s1
InChIKeyJVLXTNAPDWLZLQ-KRWDZBQOSA-N
MW455.47 g/mol
LogP0.06
Rot. Bonds11

About (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid

(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid (PubChem CID 91439182) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid
PubChem CID91439182
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid
SMILESNC(N)=NCCOc1ccc(C(=O)NC[C@H](NC(=O)C=Cc2ccccc2)C(=O)O)c(O)c1
InChIInChI=1S/C22H25N5O6/c23-22(24)25-10-11-33-15-7-8-16(18(28)12-15)20(30)26-13-17(21(31)32)27-19(29)9-6-14-4-2-1-3-5-14/h1-9,12,17,28H,10-11,13H2,(H,26,30)(H,27,29)(H,31,32)(H4,23,24,25)/t17-/m0/s1
InChIKeyJVLXTNAPDWLZLQ-KRWDZBQOSA-N
XLogP0.06
TPSA189.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57040700
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
CID 57252421
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid
CID 57116116
(2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57137911
2-hydroxy-4-(2-methoxyethoxy)-N-(2-phenylethenyl)benzamide
CID 174690437
(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10173873
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
CID 10289224
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
CID 70073451

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid (CID 91439182) is (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid is NC(N)=NCCOc1ccc(C(=O)NC[C@H](NC(=O)C=Cc2ccccc2)C(=O)O)c(O)c1.
What is the InChIKey of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid?
The InChIKey is JVLXTNAPDWLZLQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O6/c23-22(24)25-10-11-33-15-7-8-16(18(28)12-15)20(30)26-13-17(21(31)32)27-19(29)9-6-14-4-2-1-3-5-14/h1-9,12,17,28H,10-11,13H2,(H,26,30)(H,27,29)(H,31,32)(H4,23,24,25)/t17-/m0/s1.
What are the key properties of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid?
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid has a molecular weight of 455.47 g/mol, XLogP of 0.06, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 91439182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).