(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid

C21H31N3O5 — CID 175800648

IUPAC(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(CO)[C@@H](O)CNCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H31N3O5/c1-21(2,13-25)18(26)12-22-9-5-8-19(27)24-17(20(28)29)10-14-11-23-16-7-4-3-6-15(14)16/h3-4,6-7,11,17-18,22-23,25-26H,5,8-10,12-13H2,1-2H3,(H,24,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyKVOCADCISVRODR-ROUUACIJSA-N
MW405.50 g/mol
LogP1.03
Rot. Bonds12

About (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 175800648) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID175800648
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(CO)[C@@H](O)CNCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H31N3O5/c1-21(2,13-25)18(26)12-22-9-5-8-19(27)24-17(20(28)29)10-14-11-23-16-7-4-3-6-15(14)16/h3-4,6-7,11,17-18,22-23,25-26H,5,8-10,12-13H2,1-2H3,(H,24,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyKVOCADCISVRODR-ROUUACIJSA-N
XLogP1.03
TPSA134.68 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 166514717
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
[(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
(2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
CID 175713689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 175800648) is (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(CO)[C@@H](O)CNCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KVOCADCISVRODR-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,13-25)18(26)12-22-9-5-8-19(27)24-17(20(28)29)10-14-11-23-16-7-4-3-6-15(14)16/h3-4,6-7,11,17-18,22-23,25-26H,5,8-10,12-13H2,1-2H3,(H,24,27)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 405.50 g/mol, XLogP of 1.03, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175800648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).