2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

C29H43N3O10 — CID 154946317

IUPAC2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C29H43N3O10/c1-29(2,3)20-10-8-19(9-11-20)12-21(30(14-24(33)34)15-25(35)36)13-31(16-26(37)38)22-6-4-5-7-23(22)32(17-27(39)40)18-28(41)42/h8-11,21-23H,4-7,12-18H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyTXPRZRDGWBRIBM-UHFFFAOYSA-N
MW593.67 g/mol
LogP1.54
Rot. Bonds17

About 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid (PubChem CID 154946317) has the molecular formula C29H43N3O10 and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
PubChem CID154946317
Molecular FormulaC29H43N3O10
Molecular Weight593.67 g/mol
Exact Mass593.29
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C29H43N3O10/c1-29(2,3)20-10-8-19(9-11-20)12-21(30(14-24(33)34)15-25(35)36)13-31(16-26(37)38)22-6-4-5-7-23(22)32(17-27(39)40)18-28(41)42/h8-11,21-23H,4-7,12-18H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyTXPRZRDGWBRIBM-UHFFFAOYSA-N
XLogP1.54
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid
CID 129093130
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
CID 15338669
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 142509221
3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid
CID 134194833
2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 158574891
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid
CID 167353238
2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid
CID 87106569
2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid
CID 178091827
(2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate
CID 91246154
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
CID 5487398
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid (CID 154946317) is 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid is CC(C)(C)c1ccc(CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
The InChIKey is TXPRZRDGWBRIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O10/c1-29(2,3)20-10-8-19(9-11-20)12-21(30(14-24(33)34)15-25(35)36)13-31(16-26(37)38)22-6-4-5-7-23(22)32(17-27(39)40)18-28(41)42/h8-11,21-23H,4-7,12-18H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid has a molecular weight of 593.67 g/mol, XLogP of 1.54, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 154946317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).