2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid

C19H29N3O5 — CID 123514578

IUPAC2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid
SMILES[H]/N=C(\CCCCCNC(=O)CN(CCO)CC(=O)O)OCc1ccccc1
InChIInChI=1S/C19H29N3O5/c20-17(27-15-16-7-3-1-4-8-16)9-5-2-6-10-21-18(24)13-22(11-12-23)14-19(25)26/h1,3-4,7-8,20,23H,2,5-6,9-15H2,(H,21,24)(H,25,26)/b20-17+
InChIKeySMHLWRGVVNJXPL-LVZFUZTISA-N
MW379.46 g/mol
LogP1.24
Rot. Bonds14

About 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid

2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid (PubChem CID 123514578) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid
PubChem CID123514578
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid
SMILES[H]/N=C(\CCCCCNC(=O)CN(CCO)CC(=O)O)OCc1ccccc1
InChIInChI=1S/C19H29N3O5/c20-17(27-15-16-7-3-1-4-8-16)9-5-2-6-10-21-18(24)13-22(11-12-23)14-19(25)26/h1,3-4,7-8,20,23H,2,5-6,9-15H2,(H,21,24)(H,25,26)/b20-17+
InChIKeySMHLWRGVVNJXPL-LVZFUZTISA-N
XLogP1.24
TPSA122.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid
CID 106511665
2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid
CID 90257362
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
5-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119234260

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid (CID 123514578) is 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid is [H]/N=C(\CCCCCNC(=O)CN(CCO)CC(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is SMHLWRGVVNJXPL-LVZFUZTISA-N. The full InChI is InChI=1S/C19H29N3O5/c20-17(27-15-16-7-3-1-4-8-16)9-5-2-6-10-21-18(24)13-22(11-12-23)14-19(25)26/h1,3-4,7-8,20,23H,2,5-6,9-15H2,(H,21,24)(H,25,26)/b20-17+.
What are the key properties of 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid?
2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 1.24, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 123514578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).