3-aminopropanenitrile;(2S)-2-aminopropanoic acid

C6H13N3O2 — CID 175327716

IUPAC3-aminopropanenitrile;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.N#CCCN
InChIInChI=1S/C3H6N2.C3H7NO2/c4-2-1-3-5;1-2(4)3(5)6/h1-2,4H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyAWFIBXMUJOAUDC-WNQIDUERSA-N
MW159.19 g/mol
LogP-0.72
Rot. Bonds2

About 3-aminopropanenitrile;(2S)-2-aminopropanoic acid

3-aminopropanenitrile;(2S)-2-aminopropanoic acid (PubChem CID 175327716) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-aminopropanenitrile;(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Name3-aminopropanenitrile;(2S)-2-aminopropanoic acid
PubChem CID175327716
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name3-aminopropanenitrile;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.N#CCCN
InChIInChI=1S/C3H6N2.C3H7NO2/c4-2-1-3-5;1-2(4)3(5)6/h1-2,4H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyAWFIBXMUJOAUDC-WNQIDUERSA-N
XLogP-0.72
TPSA113.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid
CID 5462634
(2S)-2-aminopropanoic acid
CID 5950
(2S)-2-aminopropanoic acid
CID 18446182
(2R)-2-aminopropanoic acid
CID 18611140
2-amino-N-(3-cyanopropyl)propanamide
CID 62666254
(2R)-2-aminopropanoic acid;phosphane
CID 157319334
tris(2-aminopropanoic acid);cobalt
CID 50909705
CID 86589108
CID 86589108
(2S)-2-aminopropanoic acid;polane
CID 173022618
trisodium;(2S)-2-aminopropanoic acid;hydride
CID 174824458
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanenitrile;(2S)-2-aminopropanoic acid?
The IUPAC name of 3-aminopropanenitrile;(2S)-2-aminopropanoic acid (CID 175327716) is 3-aminopropanenitrile;(2S)-2-aminopropanoic acid.
What is the SMILES notation for 3-aminopropanenitrile;(2S)-2-aminopropanoic acid?
The canonical SMILES for 3-aminopropanenitrile;(2S)-2-aminopropanoic acid is C[C@H](N)C(=O)O.N#CCCN.
What is the InChIKey of 3-aminopropanenitrile;(2S)-2-aminopropanoic acid?
The InChIKey is AWFIBXMUJOAUDC-WNQIDUERSA-N. The full InChI is InChI=1S/C3H6N2.C3H7NO2/c4-2-1-3-5;1-2(4)3(5)6/h1-2,4H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of 3-aminopropanenitrile;(2S)-2-aminopropanoic acid?
3-aminopropanenitrile;(2S)-2-aminopropanoic acid has a molecular weight of 159.19 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanenitrile;(2S)-2-aminopropanoic acid is sourced from PubChem (CID 175327716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).