(2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide

C9H15N3O3S — CID 146019225

IUPAC(2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide
SMILESC=C(S)CNC(=O)[C@H](CC(N)=O)NC(C)=O
InChIInChI=1S/C9H15N3O3S/c1-5(16)4-11-9(15)7(3-8(10)14)12-6(2)13/h7,16H,1,3-4H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1
InChIKeyWGHGTULWMQJGSB-ZETCQYMHSA-N
MW245.30 g/mol
LogP-1.07
Rot. Bonds6

About (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide

(2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide (PubChem CID 146019225) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide
PubChem CID146019225
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name(2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide
SMILESC=C(S)CNC(=O)[C@H](CC(N)=O)NC(C)=O
InChIInChI=1S/C9H15N3O3S/c1-5(16)4-11-9(15)7(3-8(10)14)12-6(2)13/h7,16H,1,3-4H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1
InChIKeyWGHGTULWMQJGSB-ZETCQYMHSA-N
XLogP-1.07
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]acetyl]amino]pentanoic acid
CID 146213659
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetic acid
CID 18218293
(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
CID 10590079
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanethioic S-acid
CID 53352203
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18233461
[4-acetamido-5-[(2-amino-2-oxoethyl)amino]-5-oxopentyl]carbamic acid
CID 138591623
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 175714774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide?
The IUPAC name of (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide (CID 146019225) is (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide is C=C(S)CNC(=O)[C@H](CC(N)=O)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide?
The InChIKey is WGHGTULWMQJGSB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-5(16)4-11-9(15)7(3-8(10)14)12-6(2)13/h7,16H,1,3-4H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide?
(2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide has a molecular weight of 245.30 g/mol, XLogP of -1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide is sourced from PubChem (CID 146019225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).