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

C22H26N6O5 — CID 70071906

IUPAC(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)N3CCOCC3)C(=O)O)cc2)c1
InChIInChI=1S/C22H26N6O5/c23-25-14-24-18-3-1-2-16(13-18)20(29)26-17-6-4-15(5-7-17)12-19(21(30)31)27-22(32)28-8-10-33-11-9-28/h1-7,13-14,19H,8-12,23H2,(H,24,25)(H,26,29)(H,27,32)(H,30,31)/t19-/m0/s1
InChIKeyLMAYIJYGWKNYGE-IBGZPJMESA-N
MW454.49 g/mol
LogP1.10
Rot. Bonds8

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

(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid (PubChem CID 70071906) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
PubChem CID70071906
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)N3CCOCC3)C(=O)O)cc2)c1
InChIInChI=1S/C22H26N6O5/c23-25-14-24-18-3-1-2-16(13-18)20(29)26-17-6-4-15(5-7-17)12-19(21(30)31)27-22(32)28-8-10-33-11-9-28/h1-7,13-14,19H,8-12,23H2,(H,24,25)(H,26,29)(H,27,32)(H,30,31)/t19-/m0/s1
InChIKeyLMAYIJYGWKNYGE-IBGZPJMESA-N
XLogP1.10
TPSA158.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(piperidine-1-carbonylamino)propanoic acid
CID 70116249
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)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
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
2-(morpholine-4-carbonylamino)-3-quinolin-6-ylpropanoic acid
CID 21356519
(2R)-2-(morpholine-4-carbonylamino)-3-quinolin-6-ylpropanoic acid
CID 54018599
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid (CID 70071906) is (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid is NN/C=N/c1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)N3CCOCC3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid?
The InChIKey is LMAYIJYGWKNYGE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N6O5/c23-25-14-24-18-3-1-2-16(13-18)20(29)26-17-6-4-15(5-7-17)12-19(21(30)31)27-22(32)28-8-10-33-11-9-28/h1-7,13-14,19H,8-12,23H2,(H,24,25)(H,26,29)(H,27,32)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid?
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid has a molecular weight of 454.49 g/mol, XLogP of 1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid is sourced from PubChem (CID 70071906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).