2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid

C17H25N3O6 — CID 170453576

IUPAC2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESNCCCCC(NC(=O)COCC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C17H25N3O6/c18-8-2-1-3-14(20-15(22)10-26-11-16(23)24)17(25)19-13-6-4-12(9-21)5-7-13/h4-7,14,21H,1-3,8-11,18H2,(H,19,25)(H,20,22)(H,23,24)
InChIKeyROMJELGDZQHJNZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP-0.17
Rot. Bonds12

About 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 170453576) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID170453576
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESNCCCCC(NC(=O)COCC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C17H25N3O6/c18-8-2-1-3-14(20-15(22)10-26-11-16(23)24)17(25)19-13-6-4-12(9-21)5-7-13/h4-7,14,21H,1-3,8-11,18H2,(H,19,25)(H,20,22)(H,23,24)
InChIKeyROMJELGDZQHJNZ-UHFFFAOYSA-N
XLogP-0.17
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 118288433
5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 123312816
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
CID 87971224
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide
CID 91127715
2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide
CID 59482978

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid (CID 170453576) is 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid is NCCCCC(NC(=O)COCC(=O)O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is ROMJELGDZQHJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c18-8-2-1-3-14(20-15(22)10-26-11-16(23)24)17(25)19-13-6-4-12(9-21)5-7-13/h4-7,14,21H,1-3,8-11,18H2,(H,19,25)(H,20,22)(H,23,24).
What are the key properties of 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 367.40 g/mol, XLogP of -0.17, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 170453576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).