(2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid

C8H16N2O4 — CID 91244597

IUPAC(2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid
SMILESC[C@H](NCCN[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyYRXHNZVXWCZZEO-WDSKDSINSA-N
MW204.23 g/mol
LogP-0.89
Rot. Bonds7

About (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid

(2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid (PubChem CID 91244597) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid
PubChem CID91244597
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid
SMILESC[C@H](NCCN[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyYRXHNZVXWCZZEO-WDSKDSINSA-N
XLogP-0.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid (CID 91244597) is (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid is C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid?
The InChIKey is YRXHNZVXWCZZEO-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid?
(2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid has a molecular weight of 204.23 g/mol, XLogP of -0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(1S)-1-carboxyethyl]amino]ethylamino]propanoic acid is sourced from PubChem (CID 91244597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).