S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate

C19H25N3O3S — CID 132918986

IUPACS-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate
SMILESCCCSC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C19H25N3O3S/c1-4-9-26-19(25)12(2)21-18(24)17(22-13(3)23)10-14-11-20-16-8-6-5-7-15(14)16/h5-8,11-12,17,20H,4,9-10H2,1-3H3,(H,21,24)(H,22,23)/t12-,17-/m0/s1
InChIKeyCAWSKDGKLZWOOH-SJCJKPOMSA-N
MW375.49 g/mol
LogP2.39
Rot. Bonds8

About S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate

S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate (PubChem CID 132918986) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate.

Molecular Properties

Compound NameS-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate
PubChem CID132918986
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameS-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate
SMILESCCCSC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C19H25N3O3S/c1-4-9-26-19(25)12(2)21-18(24)17(22-13(3)23)10-14-11-20-16-8-6-5-7-15(14)16/h5-8,11-12,17,20H,4,9-10H2,1-3H3,(H,21,24)(H,22,23)/t12-,17-/m0/s1
InChIKeyCAWSKDGKLZWOOH-SJCJKPOMSA-N
XLogP2.39
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-acetamido-3-(1H-indol-3-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
CID 51164456
2-acetamido-N-[1-(2-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 51163488
2-acetamido-N-[2-(diethylamino)propyl]-3-(1H-indol-3-yl)propanamide
CID 55683583
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740

Frequently Asked Questions

What is the IUPAC name of S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate?
The IUPAC name of S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate (CID 132918986) is S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate.
What is the SMILES notation for S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate?
The canonical SMILES for S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate is CCCSC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate?
The InChIKey is CAWSKDGKLZWOOH-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-9-26-19(25)12(2)21-18(24)17(22-13(3)23)10-14-11-20-16-8-6-5-7-15(14)16/h5-8,11-12,17,20H,4,9-10H2,1-3H3,(H,21,24)(H,22,23)/t12-,17-/m0/s1.
What are the key properties of S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate?
S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate has a molecular weight of 375.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanethioate is sourced from PubChem (CID 132918986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).