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

C23H29N5O4 — CID 70073147

IUPAC(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1)C(=O)O
InChIInChI=1S/C23H29N5O4/c1-23(2,3)13-20(29)28-19(22(31)32)11-15-7-9-17(10-8-15)27-21(30)16-5-4-6-18(12-16)25-14-26-24/h4-10,12,14,19H,11,13,24H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)(H,31,32)/t19-/m0/s1
InChIKeyADNCFKDXOJPZQB-IBGZPJMESA-N
MW439.52 g/mol
LogP2.61
Rot. Bonds9

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

(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 70073147) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID70073147
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1)C(=O)O
InChIInChI=1S/C23H29N5O4/c1-23(2,3)13-20(29)28-19(22(31)32)11-15-7-9-17(10-8-15)27-21(30)16-5-4-6-18(12-16)25-14-26-24/h4-10,12,14,19H,11,13,24H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)(H,31,32)/t19-/m0/s1
InChIKeyADNCFKDXOJPZQB-IBGZPJMESA-N
XLogP2.61
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.61
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)-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)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 70096435
(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
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
CID 70098725
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[4-[[3-(hydrazinylmethylideneamino)phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21191381
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)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid (CID 70073147) is (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid is CC(C)(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is ADNCFKDXOJPZQB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N5O4/c1-23(2,3)13-20(29)28-19(22(31)32)11-15-7-9-17(10-8-15)27-21(30)16-5-4-6-18(12-16)25-14-26-24/h4-10,12,14,19H,11,13,24H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 439.52 g/mol, XLogP of 2.61, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70073147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).