(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid

C23H28N6O4 — CID 70116249

IUPAC(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)N3CCCCC3)C(=O)O)cc2)c1
InChIInChI=1S/C23H28N6O4/c24-26-15-25-19-6-4-5-17(14-19)21(30)27-18-9-7-16(8-10-18)13-20(22(31)32)28-23(33)29-11-2-1-3-12-29/h4-10,14-15,20H,1-3,11-13,24H2,(H,25,26)(H,27,30)(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyXPEVVRQGHLCRKQ-FQEVSTJZSA-N
MW452.52 g/mol
LogP2.25
Rot. Bonds8

About (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid

(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid (PubChem CID 70116249) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
PubChem CID70116249
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)N3CCCCC3)C(=O)O)cc2)c1
InChIInChI=1S/C23H28N6O4/c24-26-15-25-19-6-4-5-17(14-19)21(30)27-18-9-7-16(8-10-18)13-20(22(31)32)28-23(33)29-11-2-1-3-12-29/h4-10,14-15,20H,1-3,11-13,24H2,(H,25,26)(H,27,30)(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyXPEVVRQGHLCRKQ-FQEVSTJZSA-N
XLogP2.25
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
CID 70071906
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 70096435
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
CID 70098725

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid (CID 70116249) is (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid is NN/C=N/c1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)N3CCCCC3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid?
The InChIKey is XPEVVRQGHLCRKQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N6O4/c24-26-15-25-19-6-4-5-17(14-19)21(30)27-18-9-7-16(8-10-18)13-20(22(31)32)28-23(33)29-11-2-1-3-12-29/h4-10,14-15,20H,1-3,11-13,24H2,(H,25,26)(H,27,30)(H,28,33)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid?
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid has a molecular weight of 452.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid is sourced from PubChem (CID 70116249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).