3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C20H25N5O7 — CID 19943253

IUPAC3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C20H25N5O7/c1-10(18(30)23-9-17(28)29)24-20(32)15(7-16(26)27)25-19(31)13(21)6-11-8-22-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,22H,6-7,9,21H2,1H3,(H,23,30)(H,24,32)(H,25,31)(H,26,27)(H,28,29)
InChIKeyQIOCYAMMXOGQHO-UHFFFAOYSA-N
MW447.45 g/mol
LogP-1.30
Rot. Bonds11

About 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19943253) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID19943253
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C20H25N5O7/c1-10(18(30)23-9-17(28)29)24-20(32)15(7-16(26)27)25-19(31)13(21)6-11-8-22-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,22H,6-7,9,21H2,1H3,(H,23,30)(H,24,32)(H,25,31)(H,26,27)(H,28,29)
InChIKeyQIOCYAMMXOGQHO-UHFFFAOYSA-N
XLogP-1.30
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19942853
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19946107
3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 19942112
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943246
(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175774210
3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 22906755
2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid
CID 78064906
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetic acid
CID 175767311
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19946382
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19948868
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19945708
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19944251

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 19943253) is 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QIOCYAMMXOGQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-10(18(30)23-9-17(28)29)24-20(32)15(7-16(26)27)25-19(31)13(21)6-11-8-22-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,22H,6-7,9,21H2,1H3,(H,23,30)(H,24,32)(H,25,31)(H,26,27)(H,28,29).
What are the key properties of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 447.45 g/mol, XLogP of -1.30, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19943253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).