(2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate

C8H14NO4- — CID 5459785

IUPAC(2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate
SMILESCCC[C@H](N[C@H](C)C(=O)O)C(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1
InChIKeyAMDDRMIFTJHJGD-RITPCOANSA-M
MW188.20 g/mol
LogP-1.03
Rot. Bonds6

About (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate

(2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate (PubChem CID 5459785) has the molecular formula C8H14NO4- and a molecular weight of 188.20 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate
PubChem CID5459785
Molecular FormulaC8H14NO4-
Molecular Weight188.20 g/mol
Exact Mass188.09
IUPAC Name(2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate
SMILESCCC[C@H](N[C@H](C)C(=O)O)C(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1
InChIKeyAMDDRMIFTJHJGD-RITPCOANSA-M
XLogP-1.03
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate?
The IUPAC name of (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate (CID 5459785) is (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate is CCC[C@H](N[C@H](C)C(=O)O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate?
The InChIKey is AMDDRMIFTJHJGD-RITPCOANSA-M. The full InChI is InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate?
(2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate has a molecular weight of 188.20 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoate is sourced from PubChem (CID 5459785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).