(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C16H18N4O4 — CID 130257147

IUPAC(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O4/c17-14(15(18)22)9-3-1-2-4-10(9)19-7-13(21)20-11-5-8(11)6-12(20)16(23)24/h1-4,8,11-12,17,19H,5-7H2,(H2,18,22)(H,23,24)/b17-14-/t8-,11-,12+/m1/s1
InChIKeyWUZONMXEQKYWIA-WQNHHAAMSA-N
MW330.34 g/mol
LogP0.03
Rot. Bonds6

About (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 130257147) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID130257147
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O4/c17-14(15(18)22)9-3-1-2-4-10(9)19-7-13(21)20-11-5-8(11)6-12(20)16(23)24/h1-4,8,11-12,17,19H,5-7H2,(H2,18,22)(H,23,24)/b17-14-/t8-,11-,12+/m1/s1
InChIKeyWUZONMXEQKYWIA-WQNHHAAMSA-N
XLogP0.03
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 123811255
(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 130315237
(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 90071487
(1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130322939
(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
CID 90063252
2-[2-[2-(methylamino)-2-oxoethanimidoyl]anilino]acetic acid
CID 123894149
(1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130256925
(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 90063356
2-[[3-(2-amino-2-oxoethanimidoyl)-4-pyridinyl]amino]acetic acid
CID 90063276
1-[2-(2-carbamoylanilino)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122112866
5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 123160224
(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide
CID 90067127

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 130257147) is (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is [H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is WUZONMXEQKYWIA-WQNHHAAMSA-N. The full InChI is InChI=1S/C16H18N4O4/c17-14(15(18)22)9-3-1-2-4-10(9)19-7-13(21)20-11-5-8(11)6-12(20)16(23)24/h1-4,8,11-12,17,19H,5-7H2,(H2,18,22)(H,23,24)/b17-14-/t8-,11-,12+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 130257147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).