4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid

C21H26N2O6 — CID 57211458

IUPAC4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(=O)OC(C=C(Cc1c[nH]c2ccccc12)C(=O)O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O6/c1-13(24)28-16(12-23-20(27)29-21(2,3)4)10-14(19(25)26)9-15-11-22-18-8-6-5-7-17(15)18/h5-8,10-11,16,22H,9,12H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyJJMAWWHJRNXUIR-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.18
Rot. Bonds7

About 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid

4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (PubChem CID 57211458) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.

Molecular Properties

Compound Name4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
PubChem CID57211458
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(=O)OC(C=C(Cc1c[nH]c2ccccc12)C(=O)O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O6/c1-13(24)28-16(12-23-20(27)29-21(2,3)4)10-14(19(25)26)9-15-11-22-18-8-6-5-7-17(15)18/h5-8,10-11,16,22H,9,12H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyJJMAWWHJRNXUIR-UHFFFAOYSA-N
XLogP3.18
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 57047711
2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 54016273
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
3-(1H-indol-3-yl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]propanoic acid
CID 23179336
N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387656
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid
CID 70202703
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The IUPAC name of 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (CID 57211458) is 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.
What is the SMILES notation for 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The canonical SMILES for 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is CC(=O)OC(C=C(Cc1c[nH]c2ccccc12)C(=O)O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The InChIKey is JJMAWWHJRNXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-13(24)28-16(12-23-20(27)29-21(2,3)4)10-14(19(25)26)9-15-11-22-18-8-6-5-7-17(15)18/h5-8,10-11,16,22H,9,12H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is sourced from PubChem (CID 57211458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).