(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid

C27H43ClN2O6 — CID 54384463

IUPAC(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid
SMILESCOCCCCCCCCCCCC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C27H43ClN2O6/c1-35-20-14-8-6-4-2-3-5-7-9-18-25(31)30-24(26(32)33)17-12-13-19-29-27(34)36-21-22-15-10-11-16-23(22)28/h10-11,15-16,24H,2-9,12-14,17-21H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m1/s1
InChIKeyVCGGLCKKSVIRQV-XMMPIXPASA-N
MW527.10 g/mol
LogP5.85
Rot. Bonds21

About (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid

(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid (PubChem CID 54384463) has the molecular formula C27H43ClN2O6 and a molecular weight of 527.10 g/mol. Its IUPAC name is (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid
PubChem CID54384463
Molecular FormulaC27H43ClN2O6
Molecular Weight527.10 g/mol
Exact Mass526.28
IUPAC Name(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid
SMILESCOCCCCCCCCCCCC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C27H43ClN2O6/c1-35-20-14-8-6-4-2-3-5-7-9-18-25(31)30-24(26(32)33)17-12-13-19-29-27(34)36-21-22-15-10-11-16-23(22)28/h10-11,15-16,24H,2-9,12-14,17-21H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m1/s1
InChIKeyVCGGLCKKSVIRQV-XMMPIXPASA-N
XLogP5.85
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.10
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-methylpropan-2-amine
CID 90474188
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 15940123
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid
CID 157083608
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
4-(2-chlorophenyl)-N-(4-methoxybutyl)butanamide
CID 110610239
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate
CID 101039744
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethyl]amino]ethylamino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 42643619
2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid
CID 155894539

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid?
The IUPAC name of (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid (CID 54384463) is (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid.
What is the SMILES notation for (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid?
The canonical SMILES for (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid is COCCCCCCCCCCCC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid?
The InChIKey is VCGGLCKKSVIRQV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H43ClN2O6/c1-35-20-14-8-6-4-2-3-5-7-9-18-25(31)30-24(26(32)33)17-12-13-19-29-27(34)36-21-22-15-10-11-16-23(22)28/h10-11,15-16,24H,2-9,12-14,17-21H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m1/s1.
What are the key properties of (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid?
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid has a molecular weight of 527.10 g/mol, XLogP of 5.85, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid is sourced from PubChem (CID 54384463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).