2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid

C18H23N5O6 — CID 18487845

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H23N5O6/c19-6-15(25)21-8-16(26)22-13(17(27)23-14(9-24)18(28)29)5-10-7-20-12-4-2-1-3-11(10)12/h1-4,7,13-14,20,24H,5-6,8-9,19H2,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyBXUZFAHKZVPQRN-UHFFFAOYSA-N
MW405.41 g/mol
LogP-2.17
Rot. Bonds10

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

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18487845) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18487845
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H23N5O6/c19-6-15(25)21-8-16(26)22-13(17(27)23-14(9-24)18(28)29)5-10-7-20-12-4-2-1-3-11(10)12/h1-4,7,13-14,20,24H,5-6,8-9,19H2,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyBXUZFAHKZVPQRN-UHFFFAOYSA-N
XLogP-2.17
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 5-2.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18487834
3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487594
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18239483
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18744056
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 22705574
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489814
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265584
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71443936
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18231611

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid (CID 18487845) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid is NCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BXUZFAHKZVPQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O6/c19-6-15(25)21-8-16(26)22-13(17(27)23-14(9-24)18(28)29)5-10-7-20-12-4-2-1-3-11(10)12/h1-4,7,13-14,20,24H,5-6,8-9,19H2,(H,21,25)(H,22,26)(H,23,27)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 405.41 g/mol, XLogP of -2.17, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18487845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).