4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid

C12H20N2O5 — CID 177194425

IUPAC4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC1CCN(C(=O)CCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C12H20N2O5/c13-9(12(18)19)7-8-3-5-14(6-4-8)10(15)1-2-11(16)17/h8-9H,1-7,13H2,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyKZMVHNJUKQKEML-VIFPVBQESA-N
MW272.30 g/mol
LogP-0.11
Rot. Bonds6

About 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid

4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 177194425) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID177194425
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC1CCN(C(=O)CCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C12H20N2O5/c13-9(12(18)19)7-8-3-5-14(6-4-8)10(15)1-2-11(16)17/h8-9H,1-7,13H2,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyKZMVHNJUKQKEML-VIFPVBQESA-N
XLogP-0.11
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[1-(3-chloropropanoyl)piperidin-4-yl]propanoic acid
CID 165440343
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 54876368
2-amino-3-cyclopropylpropanoic acid
CID 519178
2-amino-3-(1-ethylpiperidin-4-yl)propanoic acid
CID 83983041
4-(4-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 2826389
4-(4-formylpiperidin-1-yl)-4-oxobutanoic acid
CID 87582095
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
(2S)-2-amino-5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
CID 101056620
4-[4-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 121201395
(2S)-2-amino-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanoic acid
CID 177277776
(2S)-2-amino-3-(4-methylcyclohexyl)propanoic acid
CID 59382839
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid (CID 177194425) is 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid is N[C@@H](CC1CCN(C(=O)CCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is KZMVHNJUKQKEML-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O5/c13-9(12(18)19)7-8-3-5-14(6-4-8)10(15)1-2-11(16)17/h8-9H,1-7,13H2,(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid?
4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 272.30 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-2-carboxyethyl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177194425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).