(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid

C11H16N2O5 — CID 163193438

IUPAC(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid
SMILESCC#CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-3-4-8(11(17)18)13-9(14)6-5-7(12)10(15)16/h7-8H,4-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
InChIKeyLOSQXYOWYFPTDX-YUMQZZPRSA-N
MW256.26 g/mol
LogP-0.84
Rot. Bonds7

About (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid

(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid (PubChem CID 163193438) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid
PubChem CID163193438
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid
SMILESCC#CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-3-4-8(11(17)18)13-9(14)6-5-7(12)10(15)16/h7-8H,4-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
InChIKeyLOSQXYOWYFPTDX-YUMQZZPRSA-N
XLogP-0.84
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
2-[(4-amino-5-oxohexanoyl)amino]butanedioic acid
CID 58892230
2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoic acid
CID 87554672
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 87663498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid (CID 163193438) is (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid is CC#CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid?
The InChIKey is LOSQXYOWYFPTDX-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-2-3-4-8(11(17)18)13-9(14)6-5-7(12)10(15)16/h7-8H,4-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid?
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid is sourced from PubChem (CID 163193438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).