2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H28N6O7 — CID 22658616

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H28N6O7/c1-10(28)18(27-19(31)13(22)7-16(23)29)20(32)25-9-17(30)26-15(21(33)34)6-11-8-24-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,18,24,28H,6-7,9,22H2,1H3,(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
InChIKeyGSVZMOLPNYCHDX-UHFFFAOYSA-N
MW476.49 g/mol
LogP-2.54
Rot. Bonds12

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22658616) has the molecular formula C21H28N6O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22658616
Molecular FormulaC21H28N6O7
Molecular Weight476.49 g/mol
Exact Mass476.20
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H28N6O7/c1-10(28)18(27-19(31)13(22)7-16(23)29)20(32)25-9-17(30)26-15(21(33)34)6-11-8-24-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,18,24,28H,6-7,9,22H2,1H3,(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
InChIKeyGSVZMOLPNYCHDX-UHFFFAOYSA-N
XLogP-2.54
TPSA229.73 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 5-2.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19948563
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19948578
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22658795
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22659195
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 19948576
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22703400
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22659000
3-amino-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219682
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22658808
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943183
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22658576
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 19948577

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22658616) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GSVZMOLPNYCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O7/c1-10(28)18(27-19(31)13(22)7-16(23)29)20(32)25-9-17(30)26-15(21(33)34)6-11-8-24-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,18,24,28H,6-7,9,22H2,1H3,(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 476.49 g/mol, XLogP of -2.54, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22658616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).