2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid

C22H34N3O10P — CID 155766852

IUPAC2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid
SMILESCC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1
InChIInChI=1S/C22H34N3O10P/c1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31/h7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t18-,19?/m0/s1
InChIKeyDRAJZHXBSZCDKU-OYKVQYDMSA-N
MW531.50 g/mol
LogP1.79
Rot. Bonds15

About 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid (PubChem CID 155766852) has the molecular formula C22H34N3O10P and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid
PubChem CID155766852
Molecular FormulaC22H34N3O10P
Molecular Weight531.50 g/mol
Exact Mass531.20
IUPAC Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid
SMILESCC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1
InChIInChI=1S/C22H34N3O10P/c1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31/h7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t18-,19?/m0/s1
InChIKeyDRAJZHXBSZCDKU-OYKVQYDMSA-N
XLogP1.79
TPSA187.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid (CID 155766852) is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid is CC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1.
What is the InChIKey of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid?
The InChIKey is DRAJZHXBSZCDKU-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H34N3O10P/c1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31/h7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t18-,19?/m0/s1.
What are the key properties of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid?
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid has a molecular weight of 531.50 g/mol, XLogP of 1.79, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid is sourced from PubChem (CID 155766852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).