acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne

C21H26N2O5 — CID 158928090

IUPACacetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne
SMILESC#C.CC#CC.NC(CC(O)(CCc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C15H18N2O5.C4H6.C2H2/c16-11(13(18)19)7-15(22,14(20)21)6-5-9-8-17-12-4-2-1-3-10(9)12;1-3-4-2;1-2/h1-4,8,11,17,22H,5-7,16H2,(H,18,19)(H,20,21);1-2H3;1-2H
InChIKeyJIRRIAMVBBLDMZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.00
Rot. Bonds7

About acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne

acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne (PubChem CID 158928090) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne.

Molecular Properties

Compound Nameacetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne
PubChem CID158928090
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameacetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne
SMILESC#C.CC#CC.NC(CC(O)(CCc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C15H18N2O5.C4H6.C2H2/c16-11(13(18)19)7-15(22,14(20)21)6-5-9-8-17-12-4-2-1-3-10(9)12;1-3-4-2;1-2/h1-4,8,11,17,22H,5-7,16H2,(H,18,19)(H,20,21);1-2H3;1-2H
InChIKeyJIRRIAMVBBLDMZ-UHFFFAOYSA-N
XLogP2.00
TPSA136.64 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
CID 11244087
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 86649661
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377

Frequently Asked Questions

What is the IUPAC name of acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne?
The IUPAC name of acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne (CID 158928090) is acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne.
What is the SMILES notation for acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne?
The canonical SMILES for acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne is C#C.CC#CC.NC(CC(O)(CCc1c[nH]c2ccccc12)C(=O)O)C(=O)O.
What is the InChIKey of acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne?
The InChIKey is JIRRIAMVBBLDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5.C4H6.C2H2/c16-11(13(18)19)7-15(22,14(20)21)6-5-9-8-17-12-4-2-1-3-10(9)12;1-3-4-2;1-2/h1-4,8,11,17,22H,5-7,16H2,(H,18,19)(H,20,21);1-2H3;1-2H.
What are the key properties of acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne?
acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne has a molecular weight of 386.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne is sourced from PubChem (CID 158928090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).