(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride

C16H20ClN3O6 — CID 142779264

IUPAC(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride
SMILESCl.N[C@@H](CCC(=O)OO)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19N3O6.ClH/c17-11(5-6-14(20)25-23)15(21)24-16(22)12(18)7-9-8-19-13-4-2-1-3-10(9)13;/h1-4,8,11-12,19,23H,5-7,17-18H2;1H/t11-,12-;/m0./s1
InChIKeyBVOVYLBCRRFRTC-FXMYHANSSA-N
MW385.80 g/mol
LogP0.65
Rot. Bonds7

About (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride

(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride (PubChem CID 142779264) has the molecular formula C16H20ClN3O6 and a molecular weight of 385.80 g/mol. Its IUPAC name is (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride
PubChem CID142779264
Molecular FormulaC16H20ClN3O6
Molecular Weight385.80 g/mol
Exact Mass385.10
IUPAC Name(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride
SMILESCl.N[C@@H](CCC(=O)OO)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19N3O6.ClH/c17-11(5-6-14(20)25-23)15(21)24-16(22)12(18)7-9-8-19-13-4-2-1-3-10(9)13;/h1-4,8,11-12,19,23H,5-7,17-18H2;1H/t11-,12-;/m0./s1
InChIKeyBVOVYLBCRRFRTC-FXMYHANSSA-N
XLogP0.65
TPSA157.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
CID 155622601
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride?
The IUPAC name of (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride (CID 142779264) is (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride.
What is the SMILES notation for (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride?
The canonical SMILES for (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride is Cl.N[C@@H](CCC(=O)OO)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride?
The InChIKey is BVOVYLBCRRFRTC-FXMYHANSSA-N. The full InChI is InChI=1S/C16H19N3O6.ClH/c17-11(5-6-14(20)25-23)15(21)24-16(22)12(18)7-9-8-19-13-4-2-1-3-10(9)13;/h1-4,8,11-12,19,23H,5-7,17-18H2;1H/t11-,12-;/m0./s1.
What are the key properties of (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride?
(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride has a molecular weight of 385.80 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride is sourced from PubChem (CID 142779264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).