(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid

C11H18N2O6S — CID 162946192

IUPAC(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid
SMILESC=CC[S@@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-,20+/m0/s1
InChIKeyHNJGGWRGXDWZBY-DDIDRBJESA-N
MW306.34 g/mol
LogP-1.32
Rot. Bonds10

About (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid (PubChem CID 162946192) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid
PubChem CID162946192
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid
SMILESC=CC[S@@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-,20+/m0/s1
InChIKeyHNJGGWRGXDWZBY-DDIDRBJESA-N
XLogP-1.32
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-carboxy-2-[(Z)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid
CID 5317734
(2S)-2-amino-5-[[(1R)-2-benzylsulfinyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101372373
2-amino-5-[(1-carboxy-2-prop-2-enylsulfanylethyl)amino]-5-oxopentanoic acid
CID 11193907
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(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
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-amino-5-[[(1R)-1-carboxy-2-[(Z)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid
CID 70151345
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid (CID 162946192) is (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid is C=CC[S@@](=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid?
The InChIKey is HNJGGWRGXDWZBY-DDIDRBJESA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-,20+/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid has a molecular weight of 306.34 g/mol, XLogP of -1.32, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162946192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).