(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

C23H29N5O5 — CID 87880279

IUPAC(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(CCc1ccc(OCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1)=NN=C(N)N
InChIInChI=1S/C23H29N5O5/c1-16(27-28-22(24)25)7-8-17-9-11-19(12-10-17)32-14-13-20(21(29)30)26-23(31)33-15-18-5-3-2-4-6-18/h2-6,9-12,20H,7-8,13-15H2,1H3,(H,26,31)(H,29,30)(H4,24,25,28)/t20-/m0/s1
InChIKeySSWUZDFNBSYUNX-FQEVSTJZSA-N
MW455.52 g/mol
LogP2.42
Rot. Bonds12

About (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 87880279) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID87880279
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(CCc1ccc(OCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1)=NN=C(N)N
InChIInChI=1S/C23H29N5O5/c1-16(27-28-22(24)25)7-8-17-9-11-19(12-10-17)32-14-13-20(21(29)30)26-23(31)33-15-18-5-3-2-4-6-18/h2-6,9-12,20H,7-8,13-15H2,1H3,(H,26,31)(H,29,30)(H4,24,25,28)/t20-/m0/s1
InChIKeySSWUZDFNBSYUNX-FQEVSTJZSA-N
XLogP2.42
TPSA161.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57021173
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91482992
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 87880279) is (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is CC(CCc1ccc(OCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1)=NN=C(N)N.
What is the InChIKey of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is SSWUZDFNBSYUNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-16(27-28-22(24)25)7-8-17-9-11-19(12-10-17)32-14-13-20(21(29)30)26-23(31)33-15-18-5-3-2-4-6-18/h2-6,9-12,20H,7-8,13-15H2,1H3,(H,26,31)(H,29,30)(H4,24,25,28)/t20-/m0/s1.
What are the key properties of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 455.52 g/mol, XLogP of 2.42, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 87880279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).