2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C19H25N5O5S — CID 18235462

IUPAC2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(N)C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H25N5O5S/c1-10(20)17(26)22-8-16(25)23-15(9-30)18(27)24-14(19(28)29)6-11-7-21-13-5-3-2-4-12(11)13/h2-5,7,10,14-15,21,30H,6,8-9,20H2,1H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)
InChIKeyKESOTQHTSBKFSK-UHFFFAOYSA-N
MW435.51 g/mol
LogP-0.84
Rot. Bonds10

About 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18235462) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18235462
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(N)C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H25N5O5S/c1-10(20)17(26)22-8-16(25)23-15(9-30)18(27)24-14(19(28)29)6-11-7-21-13-5-3-2-4-12(11)13/h2-5,7,10,14-15,21,30H,6,8-9,20H2,1H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)
InChIKeyKESOTQHTSBKFSK-UHFFFAOYSA-N
XLogP-0.84
TPSA166.41 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 5-0.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145453560
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239425
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18235700
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248257
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235734
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18257592
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18239483
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18234231
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66559192
4-(2-aminopropanoylamino)-5-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18234725
4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18234667
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18298340

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18235462) is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(N)C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KESOTQHTSBKFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-10(20)17(26)22-8-16(25)23-15(9-30)18(27)24-14(19(28)29)6-11-7-21-13-5-3-2-4-12(11)13/h2-5,7,10,14-15,21,30H,6,8-9,20H2,1H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 435.51 g/mol, XLogP of -0.84, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18235462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).