(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C11H18N6O3 — CID 71362423

IUPAC(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNN/C=N/CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N6O3/c12-16-7-13-3-1-2-10(18)17-9(11(19)20)4-8-5-14-6-15-8/h5-7,9H,1-4,12H2,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyWBUDTPSHUIHUFB-VIFPVBQESA-N
MW282.30 g/mol
LogP-1.21
Rot. Bonds9

About (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 71362423) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID71362423
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNN/C=N/CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N6O3/c12-16-7-13-3-1-2-10(18)17-9(11(19)20)4-8-5-14-6-15-8/h5-7,9H,1-4,12H2,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyWBUDTPSHUIHUFB-VIFPVBQESA-N
XLogP-1.21
TPSA145.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 54503753
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 71362423) is (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is NN/C=N/CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is WBUDTPSHUIHUFB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N6O3/c12-16-7-13-3-1-2-10(18)17-9(11(19)20)4-8-5-14-6-15-8/h5-7,9H,1-4,12H2,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -1.21, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 71362423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).