4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C23H31N5O8 — CID 19942168

IUPAC4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C23H31N5O8/c1-11(26-21(33)15(24)9-13-10-25-16-6-4-3-5-14(13)16)20(32)27-17(7-8-18(30)31)22(34)28-19(12(2)29)23(35)36/h3-6,10-12,15,17,19,25,29H,7-9,24H2,1-2H3,(H,26,33)(H,27,32)(H,28,34)(H,30,31)(H,35,36)
InChIKeyXVTBJRDXSWNXAT-UHFFFAOYSA-N
MW505.53 g/mol
LogP-1.16
Rot. Bonds13

About 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 19942168) has the molecular formula C23H31N5O8 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
PubChem CID19942168
Molecular FormulaC23H31N5O8
Molecular Weight505.53 g/mol
Exact Mass505.22
IUPAC Name4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C23H31N5O8/c1-11(26-21(33)15(24)9-13-10-25-16-6-4-3-5-14(13)16)20(32)27-17(7-8-18(30)31)22(34)28-19(12(2)29)23(35)36/h3-6,10-12,15,17,19,25,29H,7-9,24H2,1-2H3,(H,26,33)(H,27,32)(H,28,34)(H,30,31)(H,35,36)
InChIKeyXVTBJRDXSWNXAT-UHFFFAOYSA-N
XLogP-1.16
TPSA223.94 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 5-1.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19944122
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19944055
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19942169
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19948538
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 175813895
2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19942288
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 19944367
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19942386
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18256837
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 19949626
2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]pentanedioic acid
CID 19944449
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 19945357

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 19942168) is 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The InChIKey is XVTBJRDXSWNXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8/c1-11(26-21(33)15(24)9-13-10-25-16-6-4-3-5-14(13)16)20(32)27-17(7-8-18(30)31)22(34)28-19(12(2)29)23(35)36/h3-6,10-12,15,17,19,25,29H,7-9,24H2,1-2H3,(H,26,33)(H,27,32)(H,28,34)(H,30,31)(H,35,36).
What are the key properties of 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 505.53 g/mol, XLogP of -1.16, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 19942168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).