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

C19H21N5O5 — CID 70071196

IUPAC(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1)C(=O)O
InChIInChI=1S/C19H21N5O5/c1-29-19(28)24-16(18(26)27)9-12-5-7-14(8-6-12)23-17(25)13-3-2-4-15(10-13)21-11-22-20/h2-8,10-11,16H,9,20H2,1H3,(H,21,22)(H,23,25)(H,24,28)(H,26,27)/t16-/m0/s1
InChIKeyUCALCLSMHHIHRW-INIZCTEOSA-N
MW399.41 g/mol
LogP1.41
Rot. Bonds8

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

(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid (PubChem CID 70071196) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
PubChem CID70071196
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1)C(=O)O
InChIInChI=1S/C19H21N5O5/c1-29-19(28)24-16(18(26)27)9-12-5-7-14(8-6-12)23-17(25)13-3-2-4-15(10-13)21-11-22-20/h2-8,10-11,16H,9,20H2,1H3,(H,21,22)(H,23,25)(H,24,28)(H,26,27)/t16-/m0/s1
InChIKeyUCALCLSMHHIHRW-INIZCTEOSA-N
XLogP1.41
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.41
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)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
CID 70116249
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
CID 70071906
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
3-[4-[[3-(hydrazinylmethylideneamino)phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21191381
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 70096435
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
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-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
CID 70059593

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid (CID 70071196) is (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid is COC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid?
The InChIKey is UCALCLSMHHIHRW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-29-19(28)24-16(18(26)27)9-12-5-7-14(8-6-12)23-17(25)13-3-2-4-15(10-13)21-11-22-20/h2-8,10-11,16H,9,20H2,1H3,(H,21,22)(H,23,25)(H,24,28)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid?
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid has a molecular weight of 399.41 g/mol, XLogP of 1.41, 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-(methoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70071196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).