2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

C19H26N4O4 — CID 14308361

IUPAC2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O
InChIInChI=1S/C19H26N4O4/c1-11(2)7-16(19(26)27)23-18(25)15(22-17(24)9-20)8-12-10-21-14-6-4-3-5-13(12)14/h3-6,10-11,15-16,21H,7-9,20H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeySFOXOSKVTLDEDM-UHFFFAOYSA-N
MW374.44 g/mol
LogP0.77
Rot. Bonds9

About 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 14308361) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID14308361
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O
InChIInChI=1S/C19H26N4O4/c1-11(2)7-16(19(26)27)23-18(25)15(22-17(24)9-20)8-12-10-21-14-6-4-3-5-13(12)14/h3-6,10-11,15-16,21H,7-9,20H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeySFOXOSKVTLDEDM-UHFFFAOYSA-N
XLogP0.77
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18491484
3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486153
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18488635
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 11512866
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18491642
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18221163
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19945191
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18491694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (CID 14308361) is 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SFOXOSKVTLDEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-11(2)7-16(19(26)27)23-18(25)15(22-17(24)9-20)8-12-10-21-14-6-4-3-5-13(12)14/h3-6,10-11,15-16,21H,7-9,20H2,1-2H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 374.44 g/mol, XLogP of 0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 14308361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).