tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate

C19H27N3O4 — CID 57160079

IUPACtert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-17(24)5-4-8-21-18(25)15(20)9-12-11-22-16-7-6-13(23)10-14(12)16/h6-7,10-11,15,22-23H,4-5,8-9,20H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyIPJGJCHQYAZQIG-HNNXBMFYSA-N
MW361.44 g/mol
LogP1.98
Rot. Bonds7

About tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate

tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate (PubChem CID 57160079) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate
PubChem CID57160079
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-17(24)5-4-8-21-18(25)15(20)9-12-11-22-16-7-6-13(23)10-14(12)16/h6-7,10-11,15,22-23H,4-5,8-9,20H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyIPJGJCHQYAZQIG-HNNXBMFYSA-N
XLogP1.98
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-ethyl-3-(5-hydroxy-1H-indol-3-yl)propanamide
CID 19862462
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 13117392
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl fluoride
CID 144798694
(2-oxo-2-propoxyethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 13117400
methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate
CID 145181532
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 174225049
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate (CID 57160079) is tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12.
What is the InChIKey of tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate?
The InChIKey is IPJGJCHQYAZQIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-17(24)5-4-8-21-18(25)15(20)9-12-11-22-16-7-6-13(23)10-14(12)16/h6-7,10-11,15,22-23H,4-5,8-9,20H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate?
tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate has a molecular weight of 361.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate is sourced from PubChem (CID 57160079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).