benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid

C21H23N3O4S — CID 162518738

IUPACbenzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESNC(=O)c1ccccc1.O=C(CCS)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3S.C7H7NO/c17-13(5-6-20)16-12(14(18)19)7-9-8-15-11-4-2-1-3-10(9)11;8-7(9)6-4-2-1-3-5-6/h1-4,8,12,15,20H,5-7H2,(H,16,17)(H,18,19);1-5H,(H2,8,9)/t12-;/m0./s1
InChIKeyFBPSEQZDWMUYOW-YDALLXLXSA-N
MW413.50 g/mol
LogP2.39
Rot. Bonds7

About benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid

benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid (PubChem CID 162518738) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Namebenzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid
PubChem CID162518738
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namebenzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESNC(=O)c1ccccc1.O=C(CCS)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3S.C7H7NO/c17-13(5-6-20)16-12(14(18)19)7-9-8-15-11-4-2-1-3-10(9)11;8-7(9)6-4-2-1-3-5-6/h1-4,8,12,15,20H,5-7H2,(H,16,17)(H,18,19);1-5H,(H2,8,9)/t12-;/m0./s1
InChIKeyFBPSEQZDWMUYOW-YDALLXLXSA-N
XLogP2.39
TPSA125.28 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954

Frequently Asked Questions

What is the IUPAC name of benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid?
The IUPAC name of benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid (CID 162518738) is benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid?
The canonical SMILES for benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid is NC(=O)c1ccccc1.O=C(CCS)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid?
The InChIKey is FBPSEQZDWMUYOW-YDALLXLXSA-N. The full InChI is InChI=1S/C14H16N2O3S.C7H7NO/c17-13(5-6-20)16-12(14(18)19)7-9-8-15-11-4-2-1-3-10(9)11;8-7(9)6-4-2-1-3-5-6/h1-4,8,12,15,20H,5-7H2,(H,16,17)(H,18,19);1-5H,(H2,8,9)/t12-;/m0./s1.
What are the key properties of benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid?
benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid has a molecular weight of 413.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 162518738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).