(2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C9H17IN2O4 — CID 175199405

IUPAC(2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN[C@](CI)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17IN2O4/c1-8(2,3)16-7(15)12-9(5-10,11-4)6(13)14/h11H,5H2,1-4H3,(H,12,15)(H,13,14)/t9-/m1/s1
InChIKeyRIUIGMSOHWQFQC-SECBINFHSA-N
MW344.15 g/mol
LogP0.95
Rot. Bonds4

About (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175199405) has the molecular formula C9H17IN2O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175199405
Molecular FormulaC9H17IN2O4
Molecular Weight344.15 g/mol
Exact Mass344.02
IUPAC Name(2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN[C@](CI)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17IN2O4/c1-8(2,3)16-7(15)12-9(5-10,11-4)6(13)14/h11H,5H2,1-4H3,(H,12,15)(H,13,14)/t9-/m1/s1
InChIKeyRIUIGMSOHWQFQC-SECBINFHSA-N
XLogP0.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate
CID 163506370
2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 141352735
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
(2R)-2-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57066489
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
2-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123923591
tert-butyl N-methylcarbamate;ethane
CID 142957488
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59028266

Frequently Asked Questions

What is the IUPAC name of (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175199405) is (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CN[C@](CI)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RIUIGMSOHWQFQC-SECBINFHSA-N. The full InChI is InChI=1S/C9H17IN2O4/c1-8(2,3)16-7(15)12-9(5-10,11-4)6(13)14/h11H,5H2,1-4H3,(H,12,15)(H,13,14)/t9-/m1/s1.
What are the key properties of (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 344.15 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175199405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).