2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid

C8H15NO5 — CID 107853969

IUPAC2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C8H15NO5/c1-6(7(13)14)2-9-8(3-10,4-11)5-12/h9-12H,1-5H2,(H,13,14)
InChIKeyHRDHHYPSECWKMV-UHFFFAOYSA-N
MW205.21 g/mol
LogP-2.07
Rot. Bonds7

About 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid

2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid (PubChem CID 107853969) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid
PubChem CID107853969
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C8H15NO5/c1-6(7(13)14)2-9-8(3-10,4-11)5-12/h9-12H,1-5H2,(H,13,14)
InChIKeyHRDHHYPSECWKMV-UHFFFAOYSA-N
XLogP-2.07
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;λ2-stannane
CID 173200141
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;hydrochloride
CID 22311667
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]prop-2-enoic acid
CID 106190806
sodium;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;azide
CID 175526347
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(methylamino)acetic acid
CID 23451902
methyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 54443820
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
CID 107853982
carbonic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137364523
tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
CID 173011257
2-[(cyclobutylamino)methyl]prop-2-enoic acid
CID 103250129
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 18320032
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247

Frequently Asked Questions

What is the IUPAC name of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid (CID 107853969) is 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid is C=C(CNC(CO)(CO)CO)C(=O)O.
What is the InChIKey of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is HRDHHYPSECWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-6(7(13)14)2-9-8(3-10,4-11)5-12/h9-12H,1-5H2,(H,13,14).
What are the key properties of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid?
2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 205.21 g/mol, XLogP of -2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 107853969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).