methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate

C21H28N4O4 — CID 7091644

IUPACmethyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H28N4O4/c1-13(21(28)29-2)24-19(26)14-7-9-25(10-8-14)20(27)17(22)11-15-12-23-18-6-4-3-5-16(15)18/h3-6,12-14,17,23H,7-11,22H2,1-2H3,(H,24,26)/t13-,17-/m0/s1
InChIKeyBHUMOJFNHWGLDW-GUYCJALGSA-N
MW400.48 g/mol
LogP0.95
Rot. Bonds6

About methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate

methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 7091644) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID7091644
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H28N4O4/c1-13(21(28)29-2)24-19(26)14-7-9-25(10-8-14)20(27)17(22)11-15-12-23-18-6-4-3-5-16(15)18/h3-6,12-14,17,23H,7-11,22H2,1-2H3,(H,24,26)/t13-,17-/m0/s1
InChIKeyBHUMOJFNHWGLDW-GUYCJALGSA-N
XLogP0.95
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
CID 4594562
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430
ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride
CID 24832876

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate (CID 7091644) is methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is BHUMOJFNHWGLDW-GUYCJALGSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(21(28)29-2)24-19(26)14-7-9-25(10-8-14)20(27)17(22)11-15-12-23-18-6-4-3-5-16(15)18/h3-6,12-14,17,23H,7-11,22H2,1-2H3,(H,24,26)/t13-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate?
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 400.48 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 7091644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).