2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate

C7H12N2O5 — CID 139073716

IUPAC2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate
SMILESC=CC(=O)NCC(=O)NCC(=O)O.O
InChIInChI=1S/C7H10N2O4.H2O/c1-2-5(10)8-3-6(11)9-4-7(12)13;/h2H,1,3-4H2,(H,8,10)(H,9,11)(H,12,13);1H2
InChIKeyCTRFESDSUPEFHD-UHFFFAOYSA-N
MW204.18 g/mol
LogP-2.34
Rot. Bonds5

About 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate

2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate (PubChem CID 139073716) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate.

Molecular Properties

Compound Name2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate
PubChem CID139073716
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate
SMILESC=CC(=O)NCC(=O)NCC(=O)O.O
InChIInChI=1S/C7H10N2O4.H2O/c1-2-5(10)8-3-6(11)9-4-7(12)13;/h2H,1,3-4H2,(H,8,10)(H,9,11)(H,12,13);1H2
InChIKeyCTRFESDSUPEFHD-UHFFFAOYSA-N
XLogP-2.34
TPSA127.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acryloylglycine
CID 100321
Acetic acid, 2,2-bis((1-oxo-2-propen-1-yl)amino)-
CID 78096
N-crotonylglycine
CID 6303498
Glycine, N-(1-oxo-2-butenyl)-
CID 272720
Acrylamidotrihydroxymethylmethane
CID 20238948
N-Acryloylglycylglycine
CID 20493959
Maleoylglycine
CID 100915606
2-(2-Acetamidoprop-2-enoylamino)acetic acid
CID 11229201
(2R)-2-[[(2R)-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 91053745
Fumaryldi-glycin
CID 91619288
Dehydroalanyl-glycine
CID 129821850
acryloyl-Ala-Ala-Ala-Ala-Gly-OH
CID 146165365

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate?
The IUPAC name of 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate (CID 139073716) is 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate.
What is the SMILES notation for 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate?
The canonical SMILES for 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate is C=CC(=O)NCC(=O)NCC(=O)O.O.
What is the InChIKey of 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate?
The InChIKey is CTRFESDSUPEFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4.H2O/c1-2-5(10)8-3-6(11)9-4-7(12)13;/h2H,1,3-4H2,(H,8,10)(H,9,11)(H,12,13);1H2.
What are the key properties of 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate?
2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate has a molecular weight of 204.18 g/mol, XLogP of -2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(prop-2-enoylamino)acetyl]amino]acetic acid;hydrate is sourced from PubChem (CID 139073716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).