(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C11H20INO4 — CID 87274670

IUPAC(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCI)C(=O)O
InChIInChI=1S/C11H20INO4/c1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyPETBVVVTTYNXGO-QMMMGPOBSA-N
MW357.19 g/mol
LogP2.57
Rot. Bonds6

About (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 87274670) has the molecular formula C11H20INO4 and a molecular weight of 357.19 g/mol. Its IUPAC name is (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID87274670
Molecular FormulaC11H20INO4
Molecular Weight357.19 g/mol
Exact Mass357.04
IUPAC Name(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCI)C(=O)O
InChIInChI=1S/C11H20INO4/c1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyPETBVVVTTYNXGO-QMMMGPOBSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 19930840
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530

Frequently Asked Questions

What is the IUPAC name of (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 87274670) is (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCI)C(=O)O.
What is the InChIKey of (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is PETBVVVTTYNXGO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20INO4/c1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 357.19 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 87274670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).