2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid

C21H31N3O7 — CID 153363804

IUPAC2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C21H31N3O7/c1-21(2,3)31-20(29)16(9-4-5-10-22)24-17(25)12-23-19(28)14-7-6-8-15(11-14)30-13-18(26)27/h6-8,11,16H,4-5,9-10,12-13,22H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeySVPWHGBDIOTKGW-INIZCTEOSA-N
MW437.49 g/mol
LogP0.84
Rot. Bonds12

About 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid

2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid (PubChem CID 153363804) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
PubChem CID153363804
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C21H31N3O7/c1-21(2,3)31-20(29)16(9-4-5-10-22)24-17(25)12-23-19(28)14-7-6-8-15(11-14)30-13-18(26)27/h6-8,11,16H,4-5,9-10,12-13,22H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeySVPWHGBDIOTKGW-INIZCTEOSA-N
XLogP0.84
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 156688558
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
CID 28762787
tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
CID 42601376
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
2-[3-[[2-methyl-2-(2-methylphenyl)propyl]carbamoyl]phenoxy]acetic acid
CID 119182902
tert-butyl 6-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 174249780

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid (CID 153363804) is 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid is CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is SVPWHGBDIOTKGW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-21(2,3)31-20(29)16(9-4-5-10-22)24-17(25)12-23-19(28)14-7-6-8-15(11-14)30-13-18(26)27/h6-8,11,16H,4-5,9-10,12-13,22H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?
2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 437.49 g/mol, XLogP of 0.84, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 153363804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).