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

C17H21N5O5 — CID 18221163

IUPAC4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H21N5O5/c18-7-15(24)21-12(16(25)22-13(17(26)27)6-14(19)23)5-9-8-20-11-4-2-1-3-10(9)11/h1-4,8,12-13,20H,5-7,18H2,(H2,19,23)(H,21,24)(H,22,25)(H,26,27)
InChIKeyJKSMZVCGQWVTBW-UHFFFAOYSA-N
MW375.39 g/mol
LogP-1.40
Rot. Bonds9

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

4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18221163) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID18221163
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H21N5O5/c18-7-15(24)21-12(16(25)22-13(17(26)27)6-14(19)23)5-9-8-20-11-4-2-1-3-10(9)11/h1-4,8,12-13,20H,5-7,18H2,(H2,19,23)(H,21,24)(H,22,25)(H,26,27)
InChIKeyJKSMZVCGQWVTBW-UHFFFAOYSA-N
XLogP-1.40
TPSA180.40 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18491436
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18491484
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18491474
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18491481
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
(3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10234391
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145453689
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
3-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18491498
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18491093

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18221163) is 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is JKSMZVCGQWVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c18-7-15(24)21-12(16(25)22-13(17(26)27)6-14(19)23)5-9-8-20-11-4-2-1-3-10(9)11/h1-4,8,12-13,20H,5-7,18H2,(H2,19,23)(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 375.39 g/mol, XLogP of -1.40, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18221163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).