(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H16INO4 — CID 118280254

IUPAC(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CI)CC(=O)O
InChIInChI=1S/C9H16INO4/c1-9(2,3)15-8(14)11-6(5-10)4-7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyZTWHDDUJWJTASX-LURJTMIESA-N
MW329.13 g/mol
LogP1.79
Rot. Bonds4

About (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 118280254) has the molecular formula C9H16INO4 and a molecular weight of 329.13 g/mol. Its IUPAC name is (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID118280254
Molecular FormulaC9H16INO4
Molecular Weight329.13 g/mol
Exact Mass329.01
IUPAC Name(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CI)CC(=O)O
InChIInChI=1S/C9H16INO4/c1-9(2,3)15-8(14)11-6(5-10)4-7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyZTWHDDUJWJTASX-LURJTMIESA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate
CID 88586039
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505

Frequently Asked Questions

What is the IUPAC name of (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 118280254) is (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@H](CI)CC(=O)O.
What is the InChIKey of (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is ZTWHDDUJWJTASX-LURJTMIESA-N. The full InChI is InChI=1S/C9H16INO4/c1-9(2,3)15-8(14)11-6(5-10)4-7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 329.13 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 118280254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).