[(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium

C21H34N4O7+2 — CID 158609484

IUPAC[(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium
SMILESCCC([NH3+])(CO)CO.[NH3+][C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C16H19N3O5.C5H13NO2/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;1-2-5(6,3-7)4-8/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24);7-8H,2-4,6H2,1H3/p+2/t11-,13-;/m1./s1
InChIKeyHWQONUANLMCQQA-LOCPCMAASA-P
MW454.52 g/mol
LogP-1.88
Rot. Bonds11

About [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium

[(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium (PubChem CID 158609484) has the molecular formula C21H34N4O7+2 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium
PubChem CID158609484
Molecular FormulaC21H34N4O7+2
Molecular Weight454.52 g/mol
Exact Mass454.24
IUPAC Name[(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium
SMILESCCC([NH3+])(CO)CO.[NH3+][C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C16H19N3O5.C5H13NO2/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;1-2-5(6,3-7)4-8/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24);7-8H,2-4,6H2,1H3/p+2/t11-,13-;/m1./s1
InChIKeyHWQONUANLMCQQA-LOCPCMAASA-P
XLogP-1.88
TPSA215.23 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 5-1.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium with MolForge

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Related Compounds

5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
CID 66781774
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
The IUPAC name of [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium (CID 158609484) is [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium.
What is the SMILES notation for [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
The canonical SMILES for [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium is CCC([NH3+])(CO)CO.[NH3+][C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O.
What is the InChIKey of [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
The InChIKey is HWQONUANLMCQQA-LOCPCMAASA-P. The full InChI is InChI=1S/C16H19N3O5.C5H13NO2/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;1-2-5(6,3-7)4-8/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24);7-8H,2-4,6H2,1H3/p+2/t11-,13-;/m1./s1.
What are the key properties of [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
[(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium has a molecular weight of 454.52 g/mol, XLogP of -1.88, 11 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium is sourced from PubChem (CID 158609484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).