(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid

C19H27ClN2O6 — CID 22795574

IUPAC(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)C(OC(=O)N[C@@H](CCCCN)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C19H27ClN2O6/c1-19(2,3)28-17(25)15(12-8-4-5-9-13(12)20)27-18(26)22-14(16(23)24)10-6-7-11-21/h4-5,8-9,14-15H,6-7,10-11,21H2,1-3H3,(H,22,26)(H,23,24)/t14-,15?/m0/s1
InChIKeyNOWZUTCFLXPCOR-MLCCFXAWSA-N
MW414.89 g/mol
LogP3.03
Rot. Bonds9

About (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid

(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid (PubChem CID 22795574) has the molecular formula C19H27ClN2O6 and a molecular weight of 414.89 g/mol. Its IUPAC name is (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid
PubChem CID22795574
Molecular FormulaC19H27ClN2O6
Molecular Weight414.89 g/mol
Exact Mass414.16
IUPAC Name(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)C(OC(=O)N[C@@H](CCCCN)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C19H27ClN2O6/c1-19(2,3)28-17(25)15(12-8-4-5-9-13(12)20)27-18(26)22-14(16(23)24)10-6-7-11-21/h4-5,8-9,14-15H,6-7,10-11,21H2,1-3H3,(H,22,26)(H,23,24)/t14-,15?/m0/s1
InChIKeyNOWZUTCFLXPCOR-MLCCFXAWSA-N
XLogP3.03
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
CID 10274155
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 54361145
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-methylpropan-2-amine
CID 90474188
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid (CID 22795574) is (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid is CC(C)(C)OC(=O)C(OC(=O)N[C@@H](CCCCN)C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid?
The InChIKey is NOWZUTCFLXPCOR-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H27ClN2O6/c1-19(2,3)28-17(25)15(12-8-4-5-9-13(12)20)27-18(26)22-14(16(23)24)10-6-7-11-21/h4-5,8-9,14-15H,6-7,10-11,21H2,1-3H3,(H,22,26)(H,23,24)/t14-,15?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid?
(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid has a molecular weight of 414.89 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid is sourced from PubChem (CID 22795574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).