methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate

C9H16IN2O3- — CID 162479060

IUPACmethyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C[I-]N)C[C@@H]1CCNC1=O
InChIInChI=1S/C9H16IN2O3/c1-15-9(14)7(5-10-11)4-6-2-3-12-8(6)13/h6-7H,2-5,11H2,1H3,(H,12,13)/q-1/t6-,7+/m0/s1
InChIKeyILQKZKLEMIAEQF-NKWVEPMBSA-N
MW327.14 g/mol
LogP-3.74
Rot. Bonds5

About methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 162479060) has the molecular formula C9H16IN2O3- and a molecular weight of 327.14 g/mol. Its IUPAC name is methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID162479060
Molecular FormulaC9H16IN2O3-
Molecular Weight327.14 g/mol
Exact Mass327.02
IUPAC Namemethyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C[I-]N)C[C@@H]1CCNC1=O
InChIInChI=1S/C9H16IN2O3/c1-15-9(14)7(5-10-11)4-6-2-3-12-8(6)13/h6-7H,2-5,11H2,1H3,(H,12,13)/q-1/t6-,7+/m0/s1
InChIKeyILQKZKLEMIAEQF-NKWVEPMBSA-N
XLogP-3.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 5-3.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 163323578
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
(3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-N-propan-2-ylbutanamide;hydrochloride
CID 134306097
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
(3S)-3-[(2S)-2-amino-3-methoxypropyl]pyrrolidin-2-one
CID 170008578
3-(2-aminopropyl)pyrrolidin-2-one
CID 82651299
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate (CID 162479060) is methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@@H](C[I-]N)C[C@@H]1CCNC1=O.
What is the InChIKey of methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is ILQKZKLEMIAEQF-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16IN2O3/c1-15-9(14)7(5-10-11)4-6-2-3-12-8(6)13/h6-7H,2-5,11H2,1H3,(H,12,13)/q-1/t6-,7+/m0/s1.
What are the key properties of methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 327.14 g/mol, XLogP of -3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(aminoiodanuidylmethyl)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 162479060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).