3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid

C10H18N2O4 — CID 87994891

IUPAC3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid
SMILESC=CCNCCN(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H18N2O4/c1-2-4-11-5-7-12(8-10(15)16)6-3-9(13)14/h2,11H,1,3-8H2,(H,13,14)(H,15,16)
InChIKeyRQIISPDXSFBTKP-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.38
Rot. Bonds10

About 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid

3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid (PubChem CID 87994891) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid
PubChem CID87994891
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid
SMILESC=CCNCCN(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H18N2O4/c1-2-4-11-5-7-12(8-10(15)16)6-3-9(13)14/h2,11H,1,3-8H2,(H,13,14)(H,15,16)
InChIKeyRQIISPDXSFBTKP-UHFFFAOYSA-N
XLogP-0.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(prop-2-enylamino)butanedioic acid
CID 13186906
3-[2-Carboxyethyl-[2-(carboxymethylamino)ethyl]amino]propanoic acid
CID 13908284
3-[2-[2-[Carboxymethyl(methyl)amino]ethylamino]ethyl-methylamino]propanoic acid
CID 21107281
(2S)-2-(methylamino)-3-(prop-2-enylamino)propanoic acid
CID 59882209
(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
CID 59882216
2-Amino-3-(prop-2-enylamino)propanoic acid
CID 64581240
1-Prop-2-enylpiperazine-2-carboxylic acid
CID 65629696
3-Amino-2-(prop-2-enylamino)propanoic acid
CID 65815460
3-[4-(Carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 68544794
4-Prop-2-enylpiperazine-2-carboxylic acid
CID 70599934
N,N-bis(prop-2-enyl)prop-2-en-1-amine;2-(prop-2-enylamino)acetic acid
CID 87105461
2-[2-[Bis(prop-2-enyl)amino]ethylamino]acetic acid;hydrochloride
CID 87328650

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid (CID 87994891) is 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid is C=CCNCCN(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid?
The InChIKey is RQIISPDXSFBTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-2-4-11-5-7-12(8-10(15)16)6-3-9(13)14/h2,11H,1,3-8H2,(H,13,14)(H,15,16).
What are the key properties of 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid?
3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-[2-(prop-2-enylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 87994891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).