(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid

C12H21N3O5 — CID 169025152

IUPAC(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid
SMILESN[C@@H](CCCC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O5/c13-9(12(19)20)2-1-3-10(16)15-6-4-14(5-7-15)8-11(17)18/h9H,1-8,13H2,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyCMYTUTDOYYBYFZ-VIFPVBQESA-N
MW287.32 g/mol
LogP-1.20
Rot. Bonds7

About (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid

(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid (PubChem CID 169025152) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid
PubChem CID169025152
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid
SMILESN[C@@H](CCCC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O5/c13-9(12(19)20)2-1-3-10(16)15-6-4-14(5-7-15)8-11(17)18/h9H,1-8,13H2,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyCMYTUTDOYYBYFZ-VIFPVBQESA-N
XLogP-1.20
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 177035728
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
6-(azepan-1-yl)-6-oxohexanamide;2,5-diamino-5-oxopentanoic acid
CID 174933136
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
CID 82011803
2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146174292
disodium;2-aminohexanedioic acid;hydride
CID 174674537
2-[4-(2-propan-2-yloxyacetyl)piperazin-1-yl]acetic acid
CID 112602025
2,3-diaminopropanoic acid;2-piperazin-1-ylacetic acid
CID 69404702
2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 54933104
(2S)-2-amino-5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
CID 101056620
2-[4-(3-ethoxypropanoyl)piperazin-1-yl]acetic acid
CID 62590443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid (CID 169025152) is (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid is N[C@@H](CCCC(=O)N1CCN(CC(=O)O)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid?
The InChIKey is CMYTUTDOYYBYFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O5/c13-9(12(19)20)2-1-3-10(16)15-6-4-14(5-7-15)8-11(17)18/h9H,1-8,13H2,(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid?
(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid has a molecular weight of 287.32 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 169025152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).