2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile

C7H9N3O3 — CID 175077443

IUPAC2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile
SMILESC=C(C#N)C#N.NC(CO)C(=O)O
InChIInChI=1S/C4H2N2.C3H7NO3/c1-4(2-5)3-6;4-2(1-5)3(6)7/h1H2;2,5H,1,4H2,(H,6,7)
InChIKeyMISDHRIWEWNRPW-UHFFFAOYSA-N
MW183.17 g/mol
LogP-1.02
Rot. Bonds2

About 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile

2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile (PubChem CID 175077443) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile.

Molecular Properties

Compound Name2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile
PubChem CID175077443
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile
SMILESC=C(C#N)C#N.NC(CO)C(=O)O
InChIInChI=1S/C4H2N2.C3H7NO3/c1-4(2-5)3-6;4-2(1-5)3(6)7/h1H2;2,5H,1,4H2,(H,6,7)
InChIKeyMISDHRIWEWNRPW-UHFFFAOYSA-N
XLogP-1.02
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
CID 157089134
CID 157089134
2-amino-3-hydroxypropanoic acid;oxalic acid
CID 174377676
2-amino-3-hydroxypropanoic acid;urea
CID 90283765
(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid
CID 87840009
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 87148112
octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 157446719
(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 162130490
trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate
CID 173145098
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
2-amino-3-hydroxypropanoic acid;aminophosphonic acid
CID 118456390
(2S)-2-amino-3-hydroxypropanoic acid;nitric acid
CID 172852587

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile?
The IUPAC name of 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile (CID 175077443) is 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile.
What is the SMILES notation for 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile?
The canonical SMILES for 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile is C=C(C#N)C#N.NC(CO)C(=O)O.
What is the InChIKey of 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile?
The InChIKey is MISDHRIWEWNRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2.C3H7NO3/c1-4(2-5)3-6;4-2(1-5)3(6)7/h1H2;2,5H,1,4H2,(H,6,7).
What are the key properties of 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile?
2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile has a molecular weight of 183.17 g/mol, XLogP of -1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile is sourced from PubChem (CID 175077443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).