(2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide

C9H17IN2O2 — CID 88964463

IUPAC(2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](NC=O)C(=O)N[C@@H](C)CI
InChIInChI=1S/C9H17IN2O2/c1-6(2)8(11-5-13)9(14)12-7(3)4-10/h5-8H,4H2,1-3H3,(H,11,13)(H,12,14)/t7-,8-/m0/s1
InChIKeyXAHDITJXXNRROJ-YUMQZZPRSA-N
MW312.15 g/mol
LogP0.70
Rot. Bonds6

About (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide

(2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide (PubChem CID 88964463) has the molecular formula C9H17IN2O2 and a molecular weight of 312.15 g/mol. Its IUPAC name is (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide
PubChem CID88964463
Molecular FormulaC9H17IN2O2
Molecular Weight312.15 g/mol
Exact Mass312.03
IUPAC Name(2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](NC=O)C(=O)N[C@@H](C)CI
InChIInChI=1S/C9H17IN2O2/c1-6(2)8(11-5-13)9(14)12-7(3)4-10/h5-8H,4H2,1-3H3,(H,11,13)(H,12,14)/t7-,8-/m0/s1
InChIKeyXAHDITJXXNRROJ-YUMQZZPRSA-N
XLogP0.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide (CID 88964463) is (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide is CC(C)[C@H](NC=O)C(=O)N[C@@H](C)CI.
What is the InChIKey of (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide?
The InChIKey is XAHDITJXXNRROJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17IN2O2/c1-6(2)8(11-5-13)9(14)12-7(3)4-10/h5-8H,4H2,1-3H3,(H,11,13)(H,12,14)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide?
(2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide has a molecular weight of 312.15 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formamido-N-[(2S)-1-iodopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 88964463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).