(2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid

C12H20N2O5 — CID 123887792

IUPAC(2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid
SMILESCN(C)CCCC[C@H](NC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-14(2)8-4-3-5-9(12(18)19)13-10(15)6-7-11(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyAUUNZXBEKOXFSU-VIFPVBQESA-N
MW272.30 g/mol
LogP-0.07
Rot. Bonds9

About (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid

(2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid (PubChem CID 123887792) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid
PubChem CID123887792
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid
SMILESCN(C)CCCC[C@H](NC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-14(2)8-4-3-5-9(12(18)19)13-10(15)6-7-11(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyAUUNZXBEKOXFSU-VIFPVBQESA-N
XLogP-0.07
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
2-(6-Propionylamino-hexanoylamino)-but-2-enoic acid
CID 44267570
(Z)-6-(3-Carboxyacrylamido)hexanoic acid
CID 5384149
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
Maleimidocaproyl valine
CID 66850554
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid (CID 123887792) is (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid is CN(C)CCCC[C@H](NC(=O)C=CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid?
The InChIKey is AUUNZXBEKOXFSU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O5/c1-14(2)8-4-3-5-9(12(18)19)13-10(15)6-7-11(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid?
(2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid has a molecular weight of 272.30 g/mol, XLogP of -0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxyprop-2-enoylamino)-6-(dimethylamino)hexanoic acid is sourced from PubChem (CID 123887792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).