methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C10H18INO4 — CID 10991512

IUPACmethyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18INO4/c1-10(2,3)16-9(14)12-7(6-11)5-8(13)15-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyAZVRQKHYIBBJEF-ZETCQYMHSA-N
MW343.16 g/mol
LogP1.88
Rot. Bonds4

About methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10991512) has the molecular formula C10H18INO4 and a molecular weight of 343.16 g/mol. Its IUPAC name is methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID10991512
Molecular FormulaC10H18INO4
Molecular Weight343.16 g/mol
Exact Mass343.03
IUPAC Namemethyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18INO4/c1-10(2,3)16-9(14)12-7(6-11)5-8(13)15-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyAZVRQKHYIBBJEF-ZETCQYMHSA-N
XLogP1.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 5706671
3-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 3666467
Methyl 3-(((tert-butoxy)carbonyl)amino)propanoate
CID 11687095
(R)-3-((tert-butoxycarbonyl)amino)butanoic acid
CID 2761507
tert-Butyl (S)-3-(Boc-amino)-4-iodobutanoate
CID 86222841
tert-butyl (3R)-3-(((tert-butoxy)carbonyl)amino)-4-iodobutanoate
CID 87557209
Methyl 3-((tert-butoxycarbonyl)amino)-2-methylpropanoate
CID 15294242
methyl (2S,3S)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101548672
methyl (2R,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11172980
methyl (2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100957174
methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101069968
Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, methyl
CID 10703981

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10991512) is methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C[C@@H](CI)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is AZVRQKHYIBBJEF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18INO4/c1-10(2,3)16-9(14)12-7(6-11)5-8(13)15-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1.
What are the key properties of methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 343.16 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10991512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).