(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid

C5H9N3O5 — CID 87840009

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid
SMILESN=C=O.N=C=O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C3H7NO3.2CHNO/c4-2(1-5)3(6)7;2*2-1-3/h2,5H,1,4H2,(H,6,7);2*2H/t2-;;/m0../s1
InChIKeyNJDIEJZBBODSCL-JIZZDEOASA-N
MW191.14 g/mol
LogP-1.81
Rot. Bonds2

About (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid

(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid (PubChem CID 87840009) has the molecular formula C5H9N3O5 and a molecular weight of 191.14 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid
PubChem CID87840009
Molecular FormulaC5H9N3O5
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid
SMILESN=C=O.N=C=O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C3H7NO3.2CHNO/c4-2(1-5)3(6)7;2*2-1-3/h2,5H,1,4H2,(H,6,7);2*2H/t2-;;/m0../s1
InChIKeyNJDIEJZBBODSCL-JIZZDEOASA-N
XLogP-1.81
TPSA165.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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
octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 157446719
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate
CID 173145098
(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 162130490
2-amino-3-hydroxypropanoic acid;aminophosphonic acid
CID 118456390
(2S)-2-amino-3-hydroxypropanoic acid;nitric acid
CID 172852587
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 87148112
2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile
CID 175077443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid (CID 87840009) is (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid is N=C=O.N=C=O.N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid?
The InChIKey is NJDIEJZBBODSCL-JIZZDEOASA-N. The full InChI is InChI=1S/C3H7NO3.2CHNO/c4-2(1-5)3(6)7;2*2-1-3/h2,5H,1,4H2,(H,6,7);2*2H/t2-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid?
(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid has a molecular weight of 191.14 g/mol, XLogP of -1.81, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid is sourced from PubChem (CID 87840009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).