2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid

C19H27N5O7 — CID 137390635

IUPAC2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid
SMILESNNC(=O)c1ccc(CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)nc1
InChIInChI=1S/C19H27N5O7/c20-22-19(31)12-5-6-13(21-7-12)8-23(9-16(25)26)14-3-1-2-4-15(14)24(10-17(27)28)11-18(29)30/h5-7,14-15H,1-4,8-11,20H2,(H,22,31)(H,25,26)(H,27,28)(H,29,30)/t14-,15-/m0/s1
InChIKeyQWANFWFMZHOMMM-GJZGRUSLSA-N
MW437.45 g/mol
LogP-0.65
Rot. Bonds11

About 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid (PubChem CID 137390635) has the molecular formula C19H27N5O7 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid
PubChem CID137390635
Molecular FormulaC19H27N5O7
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid
SMILESNNC(=O)c1ccc(CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)nc1
InChIInChI=1S/C19H27N5O7/c20-22-19(31)12-5-6-13(21-7-12)8-23(9-16(25)26)14-3-1-2-4-15(14)24(10-17(27)28)11-18(29)30/h5-7,14-15H,1-4,8-11,20H2,(H,22,31)(H,25,26)(H,27,28)(H,29,30)/t14-,15-/m0/s1
InChIKeyQWANFWFMZHOMMM-GJZGRUSLSA-N
XLogP-0.65
TPSA186.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 176507613
2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetic acid
CID 113394093
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 171527444
2-[[(1S,2S)-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]cyclohexyl]-[(6-methyl-2-pyridinyl)methyl]amino]acetic acid
CID 154815678
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 134584348
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid
CID 129093130
N-(2-aminophenyl)-6-[[cyclohexyl(propanoyl)amino]methyl]pyridine-3-carboxamide
CID 91021018
2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetamide
CID 113234633
2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid
CID 18632888
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-sulfonamide
CID 126509045
N-cyclooctyl-6-hydrazinylpyridine-3-carboxamide
CID 62237790

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid (CID 137390635) is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid is NNC(=O)c1ccc(CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)nc1.
What is the InChIKey of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid?
The InChIKey is QWANFWFMZHOMMM-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27N5O7/c20-22-19(31)12-5-6-13(21-7-12)8-23(9-16(25)26)14-3-1-2-4-15(14)24(10-17(27)28)11-18(29)30/h5-7,14-15H,1-4,8-11,20H2,(H,22,31)(H,25,26)(H,27,28)(H,29,30)/t14-,15-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid?
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid has a molecular weight of 437.45 g/mol, XLogP of -0.65, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid is sourced from PubChem (CID 137390635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).