(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid

C5H8ClNO4 — CID 131230342

IUPAC(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid
SMILESCOC[C@@H](NC(=O)Cl)C(=O)O
InChIInChI=1S/C5H8ClNO4/c1-11-2-3(4(8)9)7-5(6)10/h3H,2H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1
InChIKeyFCXIRUWHNSNJLK-GSVOUGTGSA-N
MW181.57 g/mol
LogP0.03
Rot. Bonds4

About (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid

(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid (PubChem CID 131230342) has the molecular formula C5H8ClNO4 and a molecular weight of 181.57 g/mol. Its IUPAC name is (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid
PubChem CID131230342
Molecular FormulaC5H8ClNO4
Molecular Weight181.57 g/mol
Exact Mass181.01
IUPAC Name(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid
SMILESCOC[C@@H](NC(=O)Cl)C(=O)O
InChIInChI=1S/C5H8ClNO4/c1-11-2-3(4(8)9)7-5(6)10/h3H,2H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1
InChIKeyFCXIRUWHNSNJLK-GSVOUGTGSA-N
XLogP0.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.57
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
3-methoxy-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 81076672
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084433
3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 81080047
(2S)-3-methoxy-2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 89002715
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 81085433
3-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 81086301
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid?
The IUPAC name of (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid (CID 131230342) is (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid.
What is the SMILES notation for (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid?
The canonical SMILES for (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid is COC[C@@H](NC(=O)Cl)C(=O)O.
What is the InChIKey of (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid?
The InChIKey is FCXIRUWHNSNJLK-GSVOUGTGSA-N. The full InChI is InChI=1S/C5H8ClNO4/c1-11-2-3(4(8)9)7-5(6)10/h3H,2H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1.
What are the key properties of (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid?
(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid has a molecular weight of 181.57 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 131230342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).