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

C20H27N3O8 — CID 126596541

IUPAC2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid
SMILESCOC(=O)c1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1
InChIInChI=1S/C20H27N3O8/c1-31-20(30)13-6-7-14(21-8-13)9-22(10-17(24)25)15-4-2-3-5-16(15)23(11-18(26)27)12-19(28)29/h6-8,15-16H,2-5,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t15-,16?/m0/s1
InChIKeyRUFBIOAHVGMPKT-VYRBHSGPSA-N
MW437.45 g/mol
LogP0.54
Rot. Bonds11

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

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid (PubChem CID 126596541) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid
PubChem CID126596541
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid
SMILESCOC(=O)c1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1
InChIInChI=1S/C20H27N3O8/c1-31-20(30)13-6-7-14(21-8-13)9-22(10-17(24)25)15-4-2-3-5-16(15)23(11-18(26)27)12-19(28)29/h6-8,15-16H,2-5,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t15-,16?/m0/s1
InChIKeyRUFBIOAHVGMPKT-VYRBHSGPSA-N
XLogP0.54
TPSA157.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid (CID 126596541) is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid is COC(=O)c1ccc(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-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid?
The InChIKey is RUFBIOAHVGMPKT-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-31-20(30)13-6-7-14(21-8-13)9-22(10-17(24)25)15-4-2-3-5-16(15)23(11-18(26)27)12-19(28)29/h6-8,15-16H,2-5,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t15-,16?/m0/s1.
What are the key properties of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid?
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid has a molecular weight of 437.45 g/mol, XLogP of 0.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid is sourced from PubChem (CID 126596541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).